(2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide

C17H18ClFN2O3S — CID 99131911

IUPAC(2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)NCc1ccc(Cl)cc1)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C17H18ClFN2O3S/c1-12(17(22)20-11-13-7-9-14(18)10-8-13)21(25(2,23)24)16-6-4-3-5-15(16)19/h3-10,12H,11H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyASCWBMBSOXXOCD-LBPRGKRZSA-N
MW384.86 g/mol
LogP2.95
Rot. Bonds6

About (2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide

(2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide (PubChem CID 99131911) has the molecular formula C17H18ClFN2O3S and a molecular weight of 384.86 g/mol. Its IUPAC name is (2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
PubChem CID99131911
Molecular FormulaC17H18ClFN2O3S
Molecular Weight384.86 g/mol
Exact Mass384.07
IUPAC Name(2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)NCc1ccc(Cl)cc1)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C17H18ClFN2O3S/c1-12(17(22)20-11-13-7-9-14(18)10-8-13)21(25(2,23)24)16-6-4-3-5-15(16)19/h3-10,12H,11H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyASCWBMBSOXXOCD-LBPRGKRZSA-N
XLogP2.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 99131849
2-(2-fluoro-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 53285778
N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 133228197
2-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 53285802
(2R)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 99131913
N-butyl-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 53285843
(2R)-N-benzyl-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 124561170
N-[3-(2-chlorophenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 132664350
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 92646323
2-(2-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-yl)propyl]propanamide
CID 53285782
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132667453
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 133161669

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide (CID 99131911) is (2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide is C[C@@H](C(=O)NCc1ccc(Cl)cc1)N(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is ASCWBMBSOXXOCD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClFN2O3S/c1-12(17(22)20-11-13-7-9-14(18)10-8-13)21(25(2,23)24)16-6-4-3-5-15(16)19/h3-10,12H,11H2,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of (2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
(2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 384.86 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 99131911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).