4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid

C23H18N2O5S — CID 174661053

IUPAC4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C23H18N2O5S/c26-22(24-14-16-10-12-17(13-11-16)23(27)28)20-15-25(21-9-5-4-8-19(20)21)31(29,30)18-6-2-1-3-7-18/h1-13,15H,14H2,(H,24,26)(H,27,28)
InChIKeyIRTLDXLMTFRCJA-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.51
Rot. Bonds6

About 4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid

4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 174661053) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid
PubChem CID174661053
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C23H18N2O5S/c26-22(24-14-16-10-12-17(13-11-16)23(27)28)20-15-25(21-9-5-4-8-19(20)21)31(29,30)18-6-2-1-3-7-18/h1-13,15H,14H2,(H,24,26)(H,27,28)
InChIKeyIRTLDXLMTFRCJA-UHFFFAOYSA-N
XLogP3.51
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-acetylindol-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 58975029
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
N,N-dimethyl-4-[[[4-(3-phenylindol-1-yl)sulfonylbenzoyl]amino]methyl]benzamide
CID 58975151
N-[(4-fluorophenyl)methyl]-4-(3-methylindol-1-yl)sulfonylbenzamide
CID 58975171
1-(4-butylphenyl)sulfonylindole-3-carboxylic acid
CID 59596767
1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone
CID 165354789
4-(benzamidomethyl)benzoic acid
CID 10879683
N-[(4-fluorophenyl)methyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]sulfonylbenzamide
CID 58975028
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one
CID 14061753
N-(1,2-dihydropyridazin-3-ylmethyl)-4-(3-phenylindol-1-yl)sulfonylbenzamide
CID 58855813
4-[[(2-benzylbenzoyl)amino]methyl]benzoic acid
CID 45426449
N-(2-methylbutyl)-4-(3-phenylindol-1-yl)sulfonylbenzamide
CID 58975055

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid (CID 174661053) is 4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is IRTLDXLMTFRCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c26-22(24-14-16-10-12-17(13-11-16)23(27)28)20-15-25(21-9-5-4-8-19(20)21)31(29,30)18-6-2-1-3-7-18/h1-13,15H,14H2,(H,24,26)(H,27,28).
What are the key properties of 4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid?
4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 434.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(benzenesulfonyl)indole-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 174661053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).