(2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide

C20H22FN3O5S2 — CID 92666857

IUPAC(2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C20H22FN3O5S2/c1-12-4-5-13(10-15(12)21)22-19(25)16(8-9-30-3)23-31(27,28)14-6-7-17-18(11-14)29-20(26)24(17)2/h4-7,10-11,16,23H,8-9H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyXBJLMNFHXDVFOT-INIZCTEOSA-N
MW467.54 g/mol
LogP2.62
Rot. Bonds8

About (2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide

(2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 92666857) has the molecular formula C20H22FN3O5S2 and a molecular weight of 467.54 g/mol. Its IUPAC name is (2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID92666857
Molecular FormulaC20H22FN3O5S2
Molecular Weight467.54 g/mol
Exact Mass467.10
IUPAC Name(2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C20H22FN3O5S2/c1-12-4-5-13(10-15(12)21)22-19(25)16(8-9-30-3)23-31(27,28)14-6-7-17-18(11-14)29-20(26)24(17)2/h4-7,10-11,16,23H,8-9H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyXBJLMNFHXDVFOT-INIZCTEOSA-N
XLogP2.62
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 20873644
N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 20864199
(2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 92665413
3-methyl-N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20873658
N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 20864176
4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide
CID 20864202
(2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 92665389
(2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 92533441
4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylphenyl)pentanamide
CID 6622401
3-methyl-N-[(2S)-1-[(3S)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 99729127
N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20969431
N-(4-ethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanamide
CID 20864229

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide (CID 92666857) is (2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide is CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)Nc1ccc(C)c(F)c1.
What is the InChIKey of (2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is XBJLMNFHXDVFOT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22FN3O5S2/c1-12-4-5-13(10-15(12)21)22-19(25)16(8-9-30-3)23-31(27,28)14-6-7-17-18(11-14)29-20(26)24(17)2/h4-7,10-11,16,23H,8-9H2,1-3H3,(H,22,25)/t16-/m0/s1.
What are the key properties of (2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide?
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 467.54 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 92666857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).