(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide

C18H20ClFN2O3S — CID 28574038

IUPAC(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(F)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C18H20ClFN2O3S/c1-3-17(18(23)21-12-13-7-9-15(20)10-8-13)22(26(2,24)25)16-6-4-5-14(19)11-16/h4-11,17H,3,12H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyJKDYKKQSEGQVIE-KRWDZBQOSA-N
MW398.89 g/mol
LogP3.34
Rot. Bonds7

About (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide

(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 28574038) has the molecular formula C18H20ClFN2O3S and a molecular weight of 398.89 g/mol. Its IUPAC name is (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
PubChem CID28574038
Molecular FormulaC18H20ClFN2O3S
Molecular Weight398.89 g/mol
Exact Mass398.09
IUPAC Name(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(F)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C18H20ClFN2O3S/c1-3-17(18(23)21-12-13-7-9-15(20)10-8-13)22(26(2,24)25)16-6-4-5-14(19)11-16/h4-11,17H,3,12H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyJKDYKKQSEGQVIE-KRWDZBQOSA-N
XLogP3.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 53282868
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488
2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218972
2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53284156
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]butanamide
CID 94018605
N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282957
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide
CID 132667096
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133229508
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015524
2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
CID 133229441
2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 133165258
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100579314

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
The IUPAC name of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide (CID 28574038) is (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide.
What is the SMILES notation for (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
The canonical SMILES for (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide is CC[C@@H](C(=O)NCc1ccc(F)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
The InChIKey is JKDYKKQSEGQVIE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S/c1-3-17(18(23)21-12-13-7-9-15(20)10-8-13)22(26(2,24)25)16-6-4-5-14(19)11-16/h4-11,17H,3,12H2,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide?
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 398.89 g/mol, XLogP of 3.34, 7 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-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 28574038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).