(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide

C21H27FN2O4S — CID 94027641

IUPAC(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide
SMILESCC[C@H](NC(=O)[C@@H](CC)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc(OC)cc1
InChIInChI=1S/C21H27FN2O4S/c1-5-19(15-7-13-18(28-3)14-8-15)23-21(25)20(6-2)24(29(4,26)27)17-11-9-16(22)10-12-17/h7-14,19-20H,5-6H2,1-4H3,(H,23,25)/t19-,20+/m0/s1
InChIKeyHREVIBYKTCCASP-VQTJNVASSA-N
MW422.52 g/mol
LogP3.65
Rot. Bonds9

About (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide (PubChem CID 94027641) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide
PubChem CID94027641
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide
SMILESCC[C@H](NC(=O)[C@@H](CC)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc(OC)cc1
InChIInChI=1S/C21H27FN2O4S/c1-5-19(15-7-13-18(28-3)14-8-15)23-21(25)20(6-2)24(29(4,26)27)17-11-9-16(22)10-12-17/h7-14,19-20H,5-6H2,1-4H3,(H,23,25)/t19-,20+/m0/s1
InChIKeyHREVIBYKTCCASP-VQTJNVASSA-N
XLogP3.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 94019997
(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
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 92677182
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125048937
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
CID 99132853
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 125044200
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
CID 95118747
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 43905700
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]butanamide
CID 92673390
N-[1-(4-fluorophenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132663188
(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]propanamide
CID 99132773

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide?
The IUPAC name of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide (CID 94027641) is (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide.
What is the SMILES notation for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide?
The canonical SMILES for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide is CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc(OC)cc1.
What is the InChIKey of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide?
The InChIKey is HREVIBYKTCCASP-VQTJNVASSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-5-19(15-7-13-18(28-3)14-8-15)23-21(25)20(6-2)24(29(4,26)27)17-11-9-16(22)10-12-17/h7-14,19-20H,5-6H2,1-4H3,(H,23,25)/t19-,20+/m0/s1.
What are the key properties of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide?
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide has a molecular weight of 422.52 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide is sourced from PubChem (CID 94027641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).