3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide

C16H25NO3S — CID 138971455

IUPAC3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide
SMILESCc1ccc(C(=O)CCS(=O)(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C16H25NO3S/c1-12(2)17(13(3)4)21(19,20)11-10-16(18)15-8-6-14(5)7-9-15/h6-9,12-13H,10-11H2,1-5H3
InChIKeyVJGLLSHRWRWNOD-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.02
Rot. Bonds7

About 3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide

3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide (PubChem CID 138971455) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide
PubChem CID138971455
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide
SMILESCc1ccc(C(=O)CCS(=O)(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C16H25NO3S/c1-12(2)17(13(3)4)21(19,20)11-10-16(18)15-8-6-14(5)7-9-15/h6-9,12-13H,10-11H2,1-5H3
InChIKeyVJGLLSHRWRWNOD-UHFFFAOYSA-N
XLogP3.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(4-fluorobenzoyl)-N,N-di(propan-2-yl)benzenesulfonamide
CID 85701915
4-(4-Methylphenyl)-4-oxobutane-1-sulfonyl fluoride
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[1-(N,N-Dimethylsulphamoyl)ethyl](phenyl)ketone
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N-(1,1-Dimethylethyl)-beta-oxobenzeneethanesulfonamide
CID 135085401
(1-Ethylsulfonylpiperidin-4-yl)-(4-fluorophenyl)methanone
CID 1438147
(4-Methylphenyl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 47065258
N-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide
CID 136572759
2-(4-fluorophenyl)-2-oxo-N-propan-2-yl-N-(2-propan-2-yloxyethyl)ethanesulfonamide
CID 9974859
2-(2,4-difluorophenyl)-2-oxo-N,N-di(propan-2-yl)ethanesulfonamide
CID 10018849

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide?
The IUPAC name of 3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide (CID 138971455) is 3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide?
The canonical SMILES for 3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide is Cc1ccc(C(=O)CCS(=O)(=O)N(C(C)C)C(C)C)cc1.
What is the InChIKey of 3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide?
The InChIKey is VJGLLSHRWRWNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-12(2)17(13(3)4)21(19,20)11-10-16(18)15-8-6-14(5)7-9-15/h6-9,12-13H,10-11H2,1-5H3.
What are the key properties of 3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide?
3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide has a molecular weight of 311.45 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide is sourced from PubChem (CID 138971455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).