(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide

C20H25ClN2O3S — CID 38014010

IUPAC(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide
SMILESCC[C@H](NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C20H25ClN2O3S/c1-5-19(16-8-6-14(2)7-9-16)22-20(24)15(3)23(27(4,25)26)18-12-10-17(21)11-13-18/h6-13,15,19H,5H2,1-4H3,(H,22,24)/t15-,19-/m0/s1
InChIKeyJEVUEGVXCODWOQ-KXBFYZLASA-N
MW408.95 g/mol
LogP4.07
Rot. Bonds7

About (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide

(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide (PubChem CID 38014010) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide
PubChem CID38014010
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide
SMILESCC[C@H](NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C20H25ClN2O3S/c1-5-19(16-8-6-14(2)7-9-16)22-20(24)15(3)23(27(4,25)26)18-12-10-17(21)11-13-18/h6-13,15,19H,5H2,1-4H3,(H,22,24)/t15-,19-/m0/s1
InChIKeyJEVUEGVXCODWOQ-KXBFYZLASA-N
XLogP4.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 92646732
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]propanamide
CID 99956482
(2R)-N-[(2S)-butan-2-yl]-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 42587370
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 133163771
(2R)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 99131938
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
CID 100540592
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]propanamide
CID 126414989
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]propanamide
CID 28569731
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 38015285
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 124550781
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 92677182
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 100564819

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide?
The IUPAC name of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide (CID 38014010) is (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide is CC[C@H](NC(=O)[C@H](C)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide?
The InChIKey is JEVUEGVXCODWOQ-KXBFYZLASA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-5-19(16-8-6-14(2)7-9-16)22-20(24)15(3)23(27(4,25)26)18-12-10-17(21)11-13-18/h6-13,15,19H,5H2,1-4H3,(H,22,24)/t15-,19-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide?
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide has a molecular weight of 408.95 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]propanamide is sourced from PubChem (CID 38014010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).