3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid

C25H23ClN2O6S — CID 58009556

IUPAC3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)O)c2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C25H23ClN2O6S/c1-16-22(26)7-4-8-23(16)28(35(33,34)21-11-9-19(10-12-21)17(2)29)15-24(30)27-14-18-5-3-6-20(13-18)25(31)32/h3-13H,14-15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyCQVNZFQCAGMGAY-UHFFFAOYSA-N
MW514.99 g/mol
LogP4.06
Rot. Bonds9

About 3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid

3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid (PubChem CID 58009556) has the molecular formula C25H23ClN2O6S and a molecular weight of 514.99 g/mol. Its IUPAC name is 3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid
PubChem CID58009556
Molecular FormulaC25H23ClN2O6S
Molecular Weight514.99 g/mol
Exact Mass514.10
IUPAC Name3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)O)c2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C25H23ClN2O6S/c1-16-22(26)7-4-8-23(16)28(35(33,34)21-11-9-19(10-12-21)17(2)29)15-24(30)27-14-18-5-3-6-20(13-18)25(31)32/h3-13H,14-15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyCQVNZFQCAGMGAY-UHFFFAOYSA-N
XLogP4.06
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009520
3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009499
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009590
3-[[[2-[3-chloro-2-(2-hydroxyethyl)-N-(4-methylphenyl)sulfonylanilino]acetyl]amino]methyl]benzoic acid
CID 58009619
3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid
CID 24883247
3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid
CID 58009717
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465
5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid
CID 24883246
(2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
CID 58009706
N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 71022482
3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009510

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid (CID 58009556) is 3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid is CC(=O)c1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)O)c2)c2cccc(Cl)c2C)cc1.
What is the InChIKey of 3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid?
The InChIKey is CQVNZFQCAGMGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O6S/c1-16-22(26)7-4-8-23(16)28(35(33,34)21-11-9-19(10-12-21)17(2)29)15-24(30)27-14-18-5-3-6-20(13-18)25(31)32/h3-13H,14-15H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid?
3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid has a molecular weight of 514.99 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58009556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).