(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide

C23H31FN2O4S — CID 94019997

IUPAC(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide
SMILESCC[C@H](C(=O)N[C@H](CC(C)C)c1ccc(OC)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C23H31FN2O4S/c1-6-22(26(31(5,28)29)19-11-9-18(24)10-12-19)23(27)25-21(15-16(2)3)17-7-13-20(30-4)14-8-17/h7-14,16,21-22H,6,15H2,1-5H3,(H,25,27)/t21-,22-/m1/s1
InChIKeyXPKVRLHVWVFLMU-FGZHOGPDSA-N
MW450.58 g/mol
LogP4.28
Rot. Bonds10

About (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide (PubChem CID 94019997) has the molecular formula C23H31FN2O4S and a molecular weight of 450.58 g/mol. Its IUPAC name is (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide
PubChem CID94019997
Molecular FormulaC23H31FN2O4S
Molecular Weight450.58 g/mol
Exact Mass450.20
IUPAC Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide
SMILESCC[C@H](C(=O)N[C@H](CC(C)C)c1ccc(OC)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C23H31FN2O4S/c1-6-22(26(31(5,28)29)19-11-9-18(24)10-12-19)23(27)25-21(15-16(2)3)17-7-13-20(30-4)14-8-17/h7-14,16,21-22H,6,15H2,1-5H3,(H,25,27)/t21-,22-/m1/s1
InChIKeyXPKVRLHVWVFLMU-FGZHOGPDSA-N
XLogP4.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]butanamide
CID 94027641
(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)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide
CID 93165371
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 125044200
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 99951842
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide
CID 30387919
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 43905700
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125048937
2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 132670809
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 125059378

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide?
The IUPAC name of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide (CID 94019997) is (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide.
What is the SMILES notation for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide?
The canonical SMILES for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide is CC[C@H](C(=O)N[C@H](CC(C)C)c1ccc(OC)cc1)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide?
The InChIKey is XPKVRLHVWVFLMU-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H31FN2O4S/c1-6-22(26(31(5,28)29)19-11-9-18(24)10-12-19)23(27)25-21(15-16(2)3)17-7-13-20(30-4)14-8-17/h7-14,16,21-22H,6,15H2,1-5H3,(H,25,27)/t21-,22-/m1/s1.
What are the key properties of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide?
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide has a molecular weight of 450.58 g/mol, XLogP of 4.28, 10 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-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide is sourced from PubChem (CID 94019997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).