dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate

C20H25N3O8S2 — CID 55488153

IUPACdimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C20H25N3O8S2/c1-4-5-10-22-16-9-7-14(32(21,26)27)12-17(16)23-33(28,29)18-11-13(19(24)30-2)6-8-15(18)20(25)31-3/h6-9,11-12,22-23H,4-5,10H2,1-3H3,(H2,21,26,27)
InChIKeyZZPMWPWVJOMTTK-UHFFFAOYSA-N
MW499.57 g/mol
LogP1.92
Rot. Bonds10

About dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate (PubChem CID 55488153) has the molecular formula C20H25N3O8S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate
PubChem CID55488153
Molecular FormulaC20H25N3O8S2
Molecular Weight499.57 g/mol
Exact Mass499.11
IUPAC Namedimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate
SMILESCCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C20H25N3O8S2/c1-4-5-10-22-16-9-7-14(32(21,26)27)12-17(16)23-33(28,29)18-11-13(19(24)30-2)6-8-15(18)20(25)31-3/h6-9,11-12,22-23H,4-5,10H2,1-3H3,(H2,21,26,27)
InChIKeyZZPMWPWVJOMTTK-UHFFFAOYSA-N
XLogP1.92
TPSA170.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate
CID 55488459
4-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide
CID 55487998
4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide
CID 47784526
4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 55488154
methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate
CID 155271638
dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038
dimethyl 2-[(4,5-dimethoxy-2-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26949768
dimethyl 2-[2-(ethylamino)ethylsulfamoyl]benzene-1,4-dicarboxylate
CID 119973483
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
methyl 2-(3-methylbutylamino)-5-sulfamoylbenzoate
CID 47146285
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate (CID 55488153) is dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate is CCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate?
The InChIKey is ZZPMWPWVJOMTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O8S2/c1-4-5-10-22-16-9-7-14(32(21,26)27)12-17(16)23-33(28,29)18-11-13(19(24)30-2)6-8-15(18)20(25)31-3/h6-9,11-12,22-23H,4-5,10H2,1-3H3,(H2,21,26,27).
What are the key properties of dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate has a molecular weight of 499.57 g/mol, XLogP of 1.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 55488153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).