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

C18H20ClFN2O3S — CID 99132618

IUPAC(2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)NCc1ccccc1Cl)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C18H20ClFN2O3S/c1-3-16(18(23)21-12-13-8-4-5-9-14(13)19)22(26(2,24)25)17-11-7-6-10-15(17)20/h4-11,16H,3,12H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyFLUJOXASAUYXNT-INIZCTEOSA-N
MW398.89 g/mol
LogP3.34
Rot. Bonds7

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

(2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 99132618) has the molecular formula C18H20ClFN2O3S and a molecular weight of 398.89 g/mol. Its IUPAC name is (2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID99132618
Molecular FormulaC18H20ClFN2O3S
Molecular Weight398.89 g/mol
Exact Mass398.09
IUPAC Name(2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)NCc1ccccc1Cl)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C18H20ClFN2O3S/c1-3-16(18(23)21-12-13-8-4-5-9-14(13)19)22(26(2,24)25)17-11-7-6-10-15(17)20/h4-11,16H,3,12H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyFLUJOXASAUYXNT-INIZCTEOSA-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-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133204254
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]butanamide
CID 132668695
(2R)-N-(2-ethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132698
N-[(2-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282949
2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 53282868
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132668645
(2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132759
2-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 53285802
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 53288310
N-[3-(2-chlorophenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 132664350
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133204258
(2R)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 99131913

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide (CID 99132618) is (2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide is CC[C@@H](C(=O)NCc1ccccc1Cl)N(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is FLUJOXASAUYXNT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S/c1-3-16(18(23)21-12-13-8-4-5-9-14(13)19)22(26(2,24)25)17-11-7-6-10-15(17)20/h4-11,16H,3,12H2,1-2H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
(2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)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)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 99132618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).