(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide

C22H29FN2O4S — CID 125048937

IUPAC(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
SMILESCC[C@@H](NC(=O)[C@H](CC)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C22H29FN2O4S/c1-6-19(16-8-13-21(29-4)15(3)14-16)24-22(26)20(7-2)25(30(5,27)28)18-11-9-17(23)10-12-18/h8-14,19-20H,6-7H2,1-5H3,(H,24,26)/t19-,20+/m1/s1
InChIKeyCJBVJSMKZYGRCK-UXHICEINSA-N
MW436.55 g/mol
LogP3.95
Rot. Bonds9

About (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide (PubChem CID 125048937) has the molecular formula C22H29FN2O4S and a molecular weight of 436.55 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
PubChem CID125048937
Molecular FormulaC22H29FN2O4S
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC Name(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
SMILESCC[C@@H](NC(=O)[C@H](CC)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C22H29FN2O4S/c1-6-19(16-8-13-21(29-4)15(3)14-16)24-22(26)20(7-2)25(30(5,27)28)18-11-9-17(23)10-12-18/h8-14,19-20H,6-7H2,1-5H3,(H,24,26)/t19-,20+/m1/s1
InChIKeyCJBVJSMKZYGRCK-UXHICEINSA-N
XLogP3.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125048969
(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125057730
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide
CID 94027641
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 92677182
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 43905700
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 133163771
(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 125057710
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 125054709
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 100699476
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125059450
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 125057264
(2S)-N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 125057326

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide?
The IUPAC name of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide (CID 125048937) is (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide.
What is the SMILES notation for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide?
The canonical SMILES for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide is CC[C@@H](NC(=O)[C@H](CC)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1.
What is the InChIKey of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide?
The InChIKey is CJBVJSMKZYGRCK-UXHICEINSA-N. The full InChI is InChI=1S/C22H29FN2O4S/c1-6-19(16-8-13-21(29-4)15(3)14-16)24-22(26)20(7-2)25(30(5,27)28)18-11-9-17(23)10-12-18/h8-14,19-20H,6-7H2,1-5H3,(H,24,26)/t19-,20+/m1/s1.
What are the key properties of (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide?
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide has a molecular weight of 436.55 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide is sourced from PubChem (CID 125048937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).