3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride

C14H19ClFNO3S — CID 103465557

IUPAC3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride
SMILESCCC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F
InChIInChI=1S/C14H19ClFNO3S/c1-5-14(3,4)8-17-13(18)11-7-10(21(15,19)20)6-9(2)12(11)16/h6-7H,5,8H2,1-4H3,(H,17,18)
InChIKeyOBZMKZPADXSWRP-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.23
Rot. Bonds5

About 3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride

3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride (PubChem CID 103465557) has the molecular formula C14H19ClFNO3S and a molecular weight of 335.83 g/mol. Its IUPAC name is 3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride
PubChem CID103465557
Molecular FormulaC14H19ClFNO3S
Molecular Weight335.83 g/mol
Exact Mass335.08
IUPAC Name3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride
SMILESCCC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F
InChIInChI=1S/C14H19ClFNO3S/c1-5-14(3,4)8-17-13(18)11-7-10(21(15,19)20)6-9(2)12(11)16/h6-7H,5,8H2,1-4H3,(H,17,18)
InChIKeyOBZMKZPADXSWRP-UHFFFAOYSA-N
XLogP3.23
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride
CID 103465632
4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride
CID 104766624
4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride
CID 81478950
N-(2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide
CID 103461119
5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 103465541
3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368447
3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride
CID 81479215
5-amino-N-(2,2-dimethylheptyl)-2-fluoro-3-methylbenzamide
CID 103296661
4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride
CID 81478510
N-(2,2-dimethylbutyl)-5-fluoro-2-methyl-3-sulfamoylbenzamide
CID 103465735
5-amino-N-(2,2-dimethylbutyl)-2-methylbenzamide
CID 103459942
3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 65398604

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride?
The IUPAC name of 3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride (CID 103465557) is 3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride is CCC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F.
What is the InChIKey of 3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride?
The InChIKey is OBZMKZPADXSWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO3S/c1-5-14(3,4)8-17-13(18)11-7-10(21(15,19)20)6-9(2)12(11)16/h6-7H,5,8H2,1-4H3,(H,17,18).
What are the key properties of 3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride?
3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride has a molecular weight of 335.83 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 103465557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).