5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid

C18H17ClN2O4S — CID 19630335

IUPAC5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
SMILESCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C18H17ClN2O4S/c1-10(26-14-6-3-12(4-7-14)20-11(2)22)17(23)21-13-5-8-16(19)15(9-13)18(24)25/h3-10H,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyYLFCZJQYZXVZCV-UHFFFAOYSA-N
MW392.86 g/mol
LogP4.12
Rot. Bonds6

About 5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid

5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid (PubChem CID 19630335) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is 5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
PubChem CID19630335
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
SMILESCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C18H17ClN2O4S/c1-10(26-14-6-3-12(4-7-14)20-11(2)22)17(23)21-13-5-8-16(19)15(9-13)18(24)25/h3-10H,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyYLFCZJQYZXVZCV-UHFFFAOYSA-N
XLogP4.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid
CID 23772380
2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 22777126
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 18894218
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 18900946
2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19316593
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
N-(4-acetamido-3-chlorophenyl)-2-phenylsulfanylpropanamide
CID 17460927
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 22775784
2-chloro-5-(2-methoxypropanoylamino)benzoic acid
CID 112685827
2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide
CID 55852315
2-chloro-5-(2-chloropropanoylamino)benzoic acid
CID 43701854

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid (CID 19630335) is 5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid is CC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid?
The InChIKey is YLFCZJQYZXVZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-10(26-14-6-3-12(4-7-14)20-11(2)22)17(23)21-13-5-8-16(19)15(9-13)18(24)25/h3-10H,1-2H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid?
5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid has a molecular weight of 392.86 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 19630335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).