5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid

C20H20N2O4S — CID 2810320

IUPAC5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H20N2O4S/c1-21-18(20(23)24)12-13-19(21)27(25,26)22(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3,(H,23,24)
InChIKeyDTTYOQXDWZNRKM-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.11
Rot. Bonds7

About 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid

5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 2810320) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID2810320
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H20N2O4S/c1-21-18(20(23)24)12-13-19(21)27(25,26)22(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3,(H,23,24)
InChIKeyDTTYOQXDWZNRKM-UHFFFAOYSA-N
XLogP3.11
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(benzylamino)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 2810316
5-(1-azepanylsulfonyl)-1-methyl-1H-pyrrole-2-carboxylic acid
CID 2810323
methyl 5-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
CID 2810189
methyl 5-{[benzyl(2-hydroxyethyl)amino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
CID 2810313
2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]-1H-pyrrole-3-carboxylic acid
CID 7131107
1-Methyl-5-sulphamoyl-1H-pyrrole-2-carboxylic acid
CID 2743018
methyl 5-({[4-(aminosulfonyl)benzyl]amino}sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 2738735
Methyl 4-(benzylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 6625524
methyl 4-[(4-benzylpiperazin-1-yl)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 22515682
methyl 5-[(4-benzhydrylpiperazino)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 2809933
methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 2810188
methyl 5-[(dibenzylamino)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 2810309

Frequently Asked Questions

What is the IUPAC name of 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid (CID 2810320) is 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid is Cn1c(C(=O)O)ccc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is DTTYOQXDWZNRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-21-18(20(23)24)12-13-19(21)27(25,26)22(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3,(H,23,24).
What are the key properties of 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid?
5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 384.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dibenzylsulfamoyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 2810320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).