(2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide

C15H22ClNO3S — CID 97213225

IUPAC(2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide
SMILESCC(C)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](C)S(C)(=O)=O
InChIInChI=1S/C15H22ClNO3S/c1-10(2)14(9-12-5-7-13(16)8-6-12)17-15(18)11(3)21(4,19)20/h5-8,10-11,14H,9H2,1-4H3,(H,17,18)/t11-,14-/m0/s1
InChIKeyVRSFRWJOGQTXJO-FZMZJTMJSA-N
MW331.87 g/mol
LogP2.46
Rot. Bonds6

About (2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide

(2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide (PubChem CID 97213225) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide
PubChem CID97213225
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name(2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide
SMILESCC(C)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](C)S(C)(=O)=O
InChIInChI=1S/C15H22ClNO3S/c1-10(2)14(9-12-5-7-13(16)8-6-12)17-15(18)11(3)21(4,19)20/h5-8,10-11,14H,9H2,1-4H3,(H,17,18)/t11-,14-/m0/s1
InChIKeyVRSFRWJOGQTXJO-FZMZJTMJSA-N
XLogP2.46
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-2-methylsulfonylpropanamide
CID 95281623
N-[1-(4-chlorophenyl)propan-2-yl]-2-methylpropanamide
CID 60769951
3-(4-chlorophenyl)-2-cyano-N-propan-2-ylpropanamide
CID 82119393
1-(4-chlorophenyl)-3-methylbutan-2-ol
CID 60797754
2-(4-chlorophenoxy)-N-[(2S)-3-methyl-1-phenylbutan-2-yl]acetamide
CID 95185642
2-(4-chlorophenoxy)-N-(3-methyl-1-phenylbutan-2-yl)acetamide
CID 53338213
1-(2-bromo-3-methylsulfonylbutyl)-4-chlorobenzene
CID 104522169
N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide
CID 94825681
N-(1-chloro-4-methylpentan-3-yl)-2-(4-chlorophenyl)acetamide
CID 106354844
1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine
CID 114792033
N-[1-(4-chlorophenyl)propan-2-yl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 56793619
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide?
The IUPAC name of (2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide (CID 97213225) is (2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide is CC(C)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide?
The InChIKey is VRSFRWJOGQTXJO-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-10(2)14(9-12-5-7-13(16)8-6-12)17-15(18)11(3)21(4,19)20/h5-8,10-11,14H,9H2,1-4H3,(H,17,18)/t11-,14-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide?
(2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide has a molecular weight of 331.87 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 97213225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).