2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid

C17H16ClNO3S — CID 23772380

IUPAC2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid
SMILESCc1ccc(SC(C)C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H16ClNO3S/c1-10-3-6-13(7-4-10)23-11(2)16(20)19-12-5-8-15(18)14(9-12)17(21)22/h3-9,11H,1-2H3,(H,19,20)(H,21,22)
InChIKeyZRGFPKBEZCFQKN-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.47
Rot. Bonds5

About 2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid

2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid (PubChem CID 23772380) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid
PubChem CID23772380
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid
SMILESCc1ccc(SC(C)C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H16ClNO3S/c1-10-3-6-13(7-4-10)23-11(2)16(20)19-12-5-8-15(18)14(9-12)17(21)22/h3-9,11H,1-2H3,(H,19,20)(H,21,22)
InChIKeyZRGFPKBEZCFQKN-UHFFFAOYSA-N
XLogP4.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19630335
2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19316593
2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 22777126
5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 18894218
(2R)-N-(3-chlorophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 894028
ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 94012037
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-methylsulfanylphenyl)propanamide
CID 9180009
(2R)-2-(4-methylphenyl)sulfanyl-N-naphthalen-2-ylpropanamide
CID 126117082
2-chloro-5-(2-chloropropanoylamino)benzoic acid
CID 43701854
2-chloro-5-(2-hydroxypropanoylamino)benzoic acid
CID 83768315

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid (CID 23772380) is 2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid is Cc1ccc(SC(C)C(=O)Nc2ccc(Cl)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid?
The InChIKey is ZRGFPKBEZCFQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-10-3-6-13(7-4-10)23-11(2)16(20)19-12-5-8-15(18)14(9-12)17(21)22/h3-9,11H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid?
2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid has a molecular weight of 349.84 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 23772380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).