methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate

C17H16ClNO3S — CID 970587

IUPACmethyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO3S/c1-11(23-15-9-5-13(18)6-10-15)16(20)19-14-7-3-12(4-8-14)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyJOOTVQWLGUFWKO-NSHDSACASA-N
MW349.84 g/mol
LogP4.25
Rot. Bonds5

About methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate

methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate (PubChem CID 970587) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate
PubChem CID970587
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Namemethyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO3S/c1-11(23-15-9-5-13(18)6-10-15)16(20)19-14-7-3-12(4-8-14)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyJOOTVQWLGUFWKO-NSHDSACASA-N
XLogP4.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-bromophenyl)sulfanyl-N-(4-chlorophenyl)propanamide
CID 7785397
(2S)-2-(4-chlorophenyl)sulfanyl-N-pyridin-4-ylpropanamide
CID 42561657
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 11836491
2-(4-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60701143
2-(4-chlorophenyl)sulfanyl-N-(3,5-difluorophenyl)propanamide
CID 24556344
dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 32676593
N-[4-(acetylsulfamoyl)phenyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 25034802
2-(4-chlorophenyl)sulfanyl-N-[4-(tetrazol-1-yl)phenyl]propanamide
CID 4881594
dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 26364886
N-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 22776740
2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(4-iodophenyl)propanamide
CID 21169616

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate (CID 970587) is methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate?
The InChIKey is JOOTVQWLGUFWKO-NSHDSACASA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-11(23-15-9-5-13(18)6-10-15)16(20)19-14-7-3-12(4-8-14)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate?
methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate has a molecular weight of 349.84 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate is sourced from PubChem (CID 970587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).