(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide

C20H24ClFN2O4S — CID 125042859

IUPAC(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C20H24ClFN2O4S/c1-5-17(20(25)23-13(2)14-6-9-16(22)10-7-14)24(29(4,26)27)18-12-15(21)8-11-19(18)28-3/h6-13,17H,5H2,1-4H3,(H,23,25)/t13-,17+/m1/s1
InChIKeyQYLSFQKAZNBXJY-DYVFJYSZSA-N
MW442.94 g/mol
LogP3.91
Rot. Bonds8

About (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide

(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide (PubChem CID 125042859) has the molecular formula C20H24ClFN2O4S and a molecular weight of 442.94 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
PubChem CID125042859
Molecular FormulaC20H24ClFN2O4S
Molecular Weight442.94 g/mol
Exact Mass442.11
IUPAC Name(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
SMILESCC[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C20H24ClFN2O4S/c1-5-17(20(25)23-13(2)14-6-9-16(22)10-7-14)24(29(4,26)27)18-12-15(21)8-11-19(18)28-3/h6-13,17H,5H2,1-4H3,(H,23,25)/t13-,17+/m1/s1
InChIKeyQYLSFQKAZNBXJY-DYVFJYSZSA-N
XLogP3.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 133220295
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133235166
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 43905700
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671743
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43910263
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]butanamide
CID 125087716
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125064925
2-(2-fluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53288449
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 30397994
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-chlorophenyl)butanamide
CID 132669270
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93172697
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93172695

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide?
The IUPAC name of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide (CID 125042859) is (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide?
The canonical SMILES for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide is CC[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide?
The InChIKey is QYLSFQKAZNBXJY-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H24ClFN2O4S/c1-5-17(20(25)23-13(2)14-6-9-16(22)10-7-14)24(29(4,26)27)18-12-15(21)8-11-19(18)28-3/h6-13,17H,5H2,1-4H3,(H,23,25)/t13-,17+/m1/s1.
What are the key properties of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide?
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide has a molecular weight of 442.94 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide is sourced from PubChem (CID 125042859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).