4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide

C13H18ClNO3S — CID 171725644

IUPAC4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide
SMILESCN(CC(=O)C(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO3S/c1-13(2,3)12(16)9-15(4)19(17,18)11-7-5-10(14)6-8-11/h5-8H,9H2,1-4H3
InChIKeyKWOLSDZYDURNOI-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.58
Rot. Bonds4

About 4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide

4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide (PubChem CID 171725644) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide
PubChem CID171725644
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide
SMILESCN(CC(=O)C(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO3S/c1-13(2,3)12(16)9-15(4)19(17,18)11-7-5-10(14)6-8-11/h5-8H,9H2,1-4H3
InChIKeyKWOLSDZYDURNOI-UHFFFAOYSA-N
XLogP2.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,2-dimethylpropyl)acetamide
CID 100796959
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 55675546
4-chloro-N-methyl-N-phenacylbenzenesulfonamide
CID 58597544
3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249274
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 7370786
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2188671
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2-hydroxyethyl)acetamide
CID 2173859
4-chloro-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 58597499
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-phenylacetamide
CID 2709729
N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 2583856
N-benzyl-2-[(4-chlorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 1329406
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methylbenzenesulfonamide;hydrochloride
CID 119991423

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide (CID 171725644) is 4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide is CN(CC(=O)C(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide?
The InChIKey is KWOLSDZYDURNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-13(2,3)12(16)9-15(4)19(17,18)11-7-5-10(14)6-8-11/h5-8H,9H2,1-4H3.
What are the key properties of 4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide?
4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide has a molecular weight of 303.81 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 171725644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).