(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide

C20H25FN2O3S — CID 24553281

IUPAC(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccc(C)c(F)c2)C(C)C)cc1
InChIInChI=1S/C20H25FN2O3S/c1-13(2)19(23-27(25,26)17-9-5-14(3)6-10-17)20(24)22-12-16-8-7-15(4)18(21)11-16/h5-11,13,19,23H,12H2,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeyIVKWFHWZAAGLSP-IBGZPJMESA-N
MW392.50 g/mol
LogP3.06
Rot. Bonds7

About (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide

(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide (PubChem CID 24553281) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
PubChem CID24553281
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Name(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccc(C)c(F)c2)C(C)C)cc1
InChIInChI=1S/C20H25FN2O3S/c1-13(2)19(23-27(25,26)17-9-5-14(3)6-10-17)20(24)22-12-16-8-7-15(4)18(21)11-16/h5-11,13,19,23H,12H2,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeyIVKWFHWZAAGLSP-IBGZPJMESA-N
XLogP3.06
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 24504052
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-fluoro-3-methylphenyl)methyl]-3-methylbutanamide
CID 42928569
(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24538272
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide
CID 23246044
N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 2947130
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 32674812
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutanamide
CID 55677687
2-(benzenesulfonamido)-3-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]butanamide
CID 42925410
(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide
CID 92723757
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 55938697
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylbutanamide
CID 27760935
2-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122067921

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
The IUPAC name of (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide (CID 24553281) is (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide.
What is the SMILES notation for (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
The canonical SMILES for (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide is Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccc(C)c(F)c2)C(C)C)cc1.
What is the InChIKey of (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
The InChIKey is IVKWFHWZAAGLSP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25FN2O3S/c1-13(2)19(23-27(25,26)17-9-5-14(3)6-10-17)20(24)22-12-16-8-7-15(4)18(21)11-16/h5-11,13,19,23H,12H2,1-4H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide has a molecular weight of 392.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 24553281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).