heptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate

C88H86N25Na7O36S10 — CID 161485895

IUPACheptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cc1.CS(=O)(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cc1.Cc1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cc1.Cc1nn(C)c(C)c1-c1ccn(S(N)(=O)=O)c1C(=O)[O-].Cn1cc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cn1.NS(=O)(=O)n1ccc(-c2ccccc2)c1C(=O)[O-].Nc1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)O)cn1.Nc1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cn1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C13H15N3O6S2.C12H12N2O6S2.C12H12N2O4S.C11H14N4O4S.C11H10N2O4S.2C10H10N4O4S.C9H10N4O4S.7Na/c1-15(2)23(19,20)10-5-3-9(4-6-10)11-7-8-16(24(14,21)22)12(11)13(17)18;1-21(17,18)9-4-2-8(3-5-9)10-6-7-14(22(13,19)20)11(10)12(15)16;1-8-2-4-9(5-3-8)10-6-7-14(19(13,17)18)11(10)12(15)16;1-6-9(7(2)14(3)13-6)8-4-5-15(20(12,18)19)10(8)11(16)17;12-18(16,17)13-7-6-9(10(13)11(14)15)8-4-2-1-3-5-8;2*11-8-2-1-6(5-13-8)7-3-4-14(19(12,17)18)9(7)10(15)16;1-12-5-6(4-11-12)7-2-3-13(18(10,16)17)8(7)9(14)15;;;;;;;/h3-8H,1-2H3,(H,17,18)(H2,14,21,22);2-7H,1H3,(H,15,16)(H2,13,19,20);2-7H,1H3,(H,15,16)(H2,13,17,18);4-5H,1-3H3,(H,16,17)(H2,12,18,19);1-7H,(H,14,15)(H2,12,16,17);2*1-5H,(H2,11,13)(H,15,16)(H2,12,17,18);2-5H,1H3,(H,14,15)(H2,10,16,17);;;;;;;/q;;;;;;;;7*+1/p-7
InChIKeyMYEFTXYGWZAFES-UHFFFAOYSA-G
MW2551.39 g/mol
LogP-28.08
Rot. Bonds27

About heptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate

heptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate (PubChem CID 161485895) has the molecular formula C88H86N25Na7O36S10 and a molecular weight of 2551.39 g/mol. Its IUPAC name is heptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameheptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate
PubChem CID161485895
Molecular FormulaC88H86N25Na7O36S10
Molecular Weight2551.39 g/mol
Exact Mass2549.22
IUPAC Nameheptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cc1.CS(=O)(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cc1.Cc1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cc1.Cc1nn(C)c(C)c1-c1ccn(S(N)(=O)=O)c1C(=O)[O-].Cn1cc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cn1.NS(=O)(=O)n1ccc(-c2ccccc2)c1C(=O)[O-].Nc1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)O)cn1.Nc1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cn1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C13H15N3O6S2.C12H12N2O6S2.C12H12N2O4S.C11H14N4O4S.C11H10N2O4S.2C10H10N4O4S.C9H10N4O4S.7Na/c1-15(2)23(19,20)10-5-3-9(4-6-10)11-7-8-16(24(14,21)22)12(11)13(17)18;1-21(17,18)9-4-2-8(3-5-9)10-6-7-14(22(13,19)20)11(10)12(15)16;1-8-2-4-9(5-3-8)10-6-7-14(19(13,17)18)11(10)12(15)16;1-6-9(7(2)14(3)13-6)8-4-5-15(20(12,18)19)10(8)11(16)17;12-18(16,17)13-7-6-9(10(13)11(14)15)8-4-2-1-3-5-8;2*11-8-2-1-6(5-13-8)7-3-4-14(19(12,17)18)9(7)10(15)16;1-12-5-6(4-11-12)7-2-3-13(18(10,16)17)8(7)9(14)15;;;;;;;/h3-8H,1-2H3,(H,17,18)(H2,14,21,22);2-7H,1H3,(H,15,16)(H2,13,19,20);2-7H,1H3,(H,15,16)(H2,13,17,18);4-5H,1-3H3,(H,16,17)(H2,12,18,19);1-7H,(H,14,15)(H2,12,16,17);2*1-5H,(H2,11,13)(H,15,16)(H2,12,17,18);2-5H,1H3,(H,14,15)(H2,10,16,17);;;;;;;/q;;;;;;;;7*+1/p-7
InChIKeyMYEFTXYGWZAFES-UHFFFAOYSA-G
XLogP-28.08
TPSA1023.91 Ų
H-Bond Donors11
H-Bond Acceptors51
Rotatable Bonds27
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002551.39
LogP ≤ 5-28.08
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1051

Analyze heptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of heptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate?
The IUPAC name of heptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate (CID 161485895) is heptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate.
What is the SMILES notation for heptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate?
The canonical SMILES for heptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate is CN(C)S(=O)(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cc1.CS(=O)(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cc1.Cc1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cc1.Cc1nn(C)c(C)c1-c1ccn(S(N)(=O)=O)c1C(=O)[O-].Cn1cc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cn1.NS(=O)(=O)n1ccc(-c2ccccc2)c1C(=O)[O-].Nc1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)O)cn1.Nc1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cn1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of heptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate?
The InChIKey is MYEFTXYGWZAFES-UHFFFAOYSA-G. The full InChI is InChI=1S/C13H15N3O6S2.C12H12N2O6S2.C12H12N2O4S.C11H14N4O4S.C11H10N2O4S.2C10H10N4O4S.C9H10N4O4S.7Na/c1-15(2)23(19,20)10-5-3-9(4-6-10)11-7-8-16(24(14,21)22)12(11)13(17)18;1-21(17,18)9-4-2-8(3-5-9)10-6-7-14(22(13,19)20)11(10)12(15)16;1-8-2-4-9(5-3-8)10-6-7-14(19(13,17)18)11(10)12(15)16;1-6-9(7(2)14(3)13-6)8-4-5-15(20(12,18)19)10(8)11(16)17;12-18(16,17)13-7-6-9(10(13)11(14)15)8-4-2-1-3-5-8;2*11-8-2-1-6(5-13-8)7-3-4-14(19(12,17)18)9(7)10(15)16;1-12-5-6(4-11-12)7-2-3-13(18(10,16)17)8(7)9(14)15;;;;;;;/h3-8H,1-2H3,(H,17,18)(H2,14,21,22);2-7H,1H3,(H,15,16)(H2,13,19,20);2-7H,1H3,(H,15,16)(H2,13,17,18);4-5H,1-3H3,(H,16,17)(H2,12,18,19);1-7H,(H,14,15)(H2,12,16,17);2*1-5H,(H2,11,13)(H,15,16)(H2,12,17,18);2-5H,1H3,(H,14,15)(H2,10,16,17);;;;;;;/q;;;;;;;;7*+1/p-7.
What are the key properties of heptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate?
heptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate has a molecular weight of 2551.39 g/mol, XLogP of -28.08, 27 rotatable bonds, 11 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for heptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 161485895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).