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

C27H27ClN2O7S — CID 58009499

IUPAC3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid
SMILESCOC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)O)c2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C27H27ClN2O7S/c1-18-23(28)7-4-8-24(18)30(17-25(31)29-16-20-5-3-6-21(15-20)27(33)34)38(35,36)22-12-9-19(10-13-22)11-14-26(32)37-2/h3-10,12-13,15H,11,14,16-17H2,1-2H3,(H,29,31)(H,33,34)
InChIKeyZRVWBILUXNRVLM-UHFFFAOYSA-N
MW559.04 g/mol
LogP3.96
Rot. Bonds11

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

3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid (PubChem CID 58009499) has the molecular formula C27H27ClN2O7S and a molecular weight of 559.04 g/mol. Its IUPAC name is 3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid
PubChem CID58009499
Molecular FormulaC27H27ClN2O7S
Molecular Weight559.04 g/mol
Exact Mass558.12
IUPAC Name3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid
SMILESCOC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)O)c2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C27H27ClN2O7S/c1-18-23(28)7-4-8-24(18)30(17-25(31)29-16-20-5-3-6-21(15-20)27(33)34)38(35,36)22-12-9-19(10-13-22)11-14-26(32)37-2/h3-10,12-13,15H,11,14,16-17H2,1-2H3,(H,29,31)(H,33,34)
InChIKeyZRVWBILUXNRVLM-UHFFFAOYSA-N
XLogP3.96
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.04
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009556
3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009520
3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid
CID 24883247
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
3-[[[2-[3-chloro-2-(2-hydroxyethyl)-N-(4-methylphenyl)sulfonylanilino]acetyl]amino]methyl]benzoic acid
CID 58009619
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465
3-[[[2-(3-chloro-2-methyl-N-[4-(morpholine-4-carbonylamino)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009590
3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid
CID 58009717
(2R)-2-[3-[[[2-(3-chloro-N-(4-ethylphenyl)sulfonyl-2-methylanilino)acetyl]amino]methyl]phenoxy]propanoic acid
CID 58009706
5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid
CID 24883246
N-[(3-butoxyphenyl)methyl]-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 71022482
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3764513

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid (CID 58009499) is 3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid is COC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)O)c2)c2cccc(Cl)c2C)cc1.
What is the InChIKey of 3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid?
The InChIKey is ZRVWBILUXNRVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O7S/c1-18-23(28)7-4-8-24(18)30(17-25(31)29-16-20-5-3-6-21(15-20)27(33)34)38(35,36)22-12-9-19(10-13-22)11-14-26(32)37-2/h3-10,12-13,15H,11,14,16-17H2,1-2H3,(H,29,31)(H,33,34).
What are the key properties of 3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid?
3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid has a molecular weight of 559.04 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(3-chloro-N-[4-(3-methoxy-3-oxopropyl)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58009499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).