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

C21H25N3O5S2 — CID 20873644

IUPACN-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C21H25N3O5S2/c1-13-6-5-7-16(14(13)2)22-20(25)17(10-11-30-4)23-31(27,28)15-8-9-18-19(12-15)29-21(26)24(18)3/h5-9,12,17,23H,10-11H2,1-4H3,(H,22,25)
InChIKeyMTEPMJFGCVJXHL-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.79
Rot. Bonds8

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

N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 20873644) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID20873644
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC NameN-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C21H25N3O5S2/c1-13-6-5-7-16(14(13)2)22-20(25)17(10-11-30-4)23-31(27,28)15-8-9-18-19(12-15)29-21(26)24(18)3/h5-9,12,17,23H,10-11H2,1-4H3,(H,22,25)
InChIKeyMTEPMJFGCVJXHL-UHFFFAOYSA-N
XLogP2.79
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide with MolForge

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Related Compounds

(2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 92666857
3-methyl-N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20873658
(2S)-N-(1-benzylpiperidin-4-yl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 92533441
N-(2,4-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanamide
CID 20864234
N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20969431
4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylphenyl)pentanamide
CID 6622401
4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(3-methylsulfanylphenyl)pentanamide
CID 20864202
(2R)-N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 92665413
N-(3,4-dimethylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 20864199
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-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 20864176
(2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 92665432

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide (CID 20873644) is N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)Nc1cccc(C)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is MTEPMJFGCVJXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-13-6-5-7-16(14(13)2)22-20(25)17(10-11-30-4)23-31(27,28)15-8-9-18-19(12-15)29-21(26)24(18)3/h5-9,12,17,23H,10-11H2,1-4H3,(H,22,25).
What are the key properties of N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide?
N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 463.58 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 20873644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).