(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide

C17H18ClFN2O3S — CID 126412221

IUPAC(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18ClFN2O3S/c1-11-4-7-14(8-5-11)21(25(3,23)24)12(2)17(22)20-13-6-9-16(19)15(18)10-13/h4-10,12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyAFYZXMZCFXXDMD-LBPRGKRZSA-N
MW384.86 g/mol
LogP3.58
Rot. Bonds5

About (2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide

(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 126412221) has the molecular formula C17H18ClFN2O3S and a molecular weight of 384.86 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
PubChem CID126412221
Molecular FormulaC17H18ClFN2O3S
Molecular Weight384.86 g/mol
Exact Mass384.07
IUPAC Name(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18ClFN2O3S/c1-11-4-7-14(8-5-11)21(25(3,23)24)12(2)17(22)20-13-6-9-16(19)15(18)10-13/h4-10,12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyAFYZXMZCFXXDMD-LBPRGKRZSA-N
XLogP3.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(4-bromo-3-chlorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126416687
2-(4-chloro-N-methylsulfonylanilino)-N-(3,4-difluorophenyl)propanamide
CID 2968294
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 132661875
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2234263
N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2978487
(2R)-N-(3-chlorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126384834
(2R)-N-(3,4-dimethylphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126386869
(2R)-N-(4-acetamidophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2234672
(2R)-N-(4-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2223843
ethyl 2-chloro-4-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 92684423
N-(4-chlorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 132666721
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 99131961

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide (CID 126412221) is (2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide is Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is AFYZXMZCFXXDMD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClFN2O3S/c1-11-4-7-14(8-5-11)21(25(3,23)24)12(2)17(22)20-13-6-9-16(19)15(18)10-13/h4-10,12H,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide?
(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide has a molecular weight of 384.86 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-fluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 126412221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).