(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide

C21H27ClN2O3S — CID 94012383

IUPAC(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
SMILESCC[C@@H](NC(=O)[C@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C21H27ClN2O3S/c1-5-19(16-12-10-15(3)11-13-16)23-21(25)20(6-2)24(28(4,26)27)18-9-7-8-17(22)14-18/h7-14,19-20H,5-6H2,1-4H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyIUAZIDKZHHPLEQ-UXHICEINSA-N
MW422.98 g/mol
LogP4.46
Rot. Bonds8

About (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide

(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide (PubChem CID 94012383) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
PubChem CID94012383
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
SMILESCC[C@@H](NC(=O)[C@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C21H27ClN2O3S/c1-5-19(16-12-10-15(3)11-13-16)23-21(25)20(6-2)24(28(4,26)27)18-9-7-8-17(22)14-18/h7-14,19-20H,5-6H2,1-4H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyIUAZIDKZHHPLEQ-UXHICEINSA-N
XLogP4.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]butanamide
CID 46763633
2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide
CID 46770366
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide
CID 94016258
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide
CID 93165363
N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132665204
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130993
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130991
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 92677182
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125078900
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]butanamide
CID 92673390
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide
CID 132667096
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]propanamide
CID 92675295

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide?
The IUPAC name of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide (CID 94012383) is (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide.
What is the SMILES notation for (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide?
The canonical SMILES for (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide is CC[C@@H](NC(=O)[C@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide?
The InChIKey is IUAZIDKZHHPLEQ-UXHICEINSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-5-19(16-12-10-15(3)11-13-16)23-21(25)20(6-2)24(28(4,26)27)18-9-7-8-17(22)14-18/h7-14,19-20H,5-6H2,1-4H3,(H,23,25)/t19-,20+/m1/s1.
What are the key properties of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide?
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide has a molecular weight of 422.98 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide is sourced from PubChem (CID 94012383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).