5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid

C16H15ClN2O3S — CID 18894218

IUPAC5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
SMILESCC(Sc1cccc(N)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H15ClN2O3S/c1-9(23-12-4-2-3-10(18)7-12)15(20)19-11-5-6-14(17)13(8-11)16(21)22/h2-9H,18H2,1H3,(H,19,20)(H,21,22)
InChIKeyZLHREJBCMDUULK-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.74
Rot. Bonds5

About 5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid

5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid (PubChem CID 18894218) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is 5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
PubChem CID18894218
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
SMILESCC(Sc1cccc(N)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H15ClN2O3S/c1-9(23-12-4-2-3-10(18)7-12)15(20)19-11-5-6-14(17)13(8-11)16(21)22/h2-9H,18H2,1H3,(H,19,20)(H,21,22)
InChIKeyZLHREJBCMDUULK-UHFFFAOYSA-N
XLogP3.74
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid
CID 23772380
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-(3-aminophenyl)sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 18894186
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 18900946
2-chloro-5-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 22777126
5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19304785
N-(4-acetamido-3-chlorophenyl)-2-phenylsulfanylpropanamide
CID 17460927
N-(4-aminophenyl)-2-phenylsulfanylpropanamide
CID 43187412
N-(4-amino-2-chlorophenyl)-2-phenylsulfanylpropanamide
CID 43107317
5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18894447
2-chloro-5-(2-hydroxypropanoylamino)benzoic acid
CID 83768315

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid (CID 18894218) is 5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid is CC(Sc1cccc(N)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid?
The InChIKey is ZLHREJBCMDUULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-9(23-12-4-2-3-10(18)7-12)15(20)19-11-5-6-14(17)13(8-11)16(21)22/h2-9H,18H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid?
5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid has a molecular weight of 350.83 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-aminophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 18894218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).