3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride

C13H16ClF2NO3S — CID 65398604

IUPAC3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride
SMILESCCC(C)(C)N(C)C(=O)c1cc(S(=O)(=O)Cl)cc(F)c1F
InChIInChI=1S/C13H16ClF2NO3S/c1-5-13(2,3)17(4)12(18)9-6-8(21(14,19)20)7-10(15)11(9)16/h6-7H,5H2,1-4H3
InChIKeyKVPHFCIIBTXTAL-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.15
Rot. Bonds4

About 3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride

3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride (PubChem CID 65398604) has the molecular formula C13H16ClF2NO3S and a molecular weight of 339.79 g/mol. Its IUPAC name is 3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride
PubChem CID65398604
Molecular FormulaC13H16ClF2NO3S
Molecular Weight339.79 g/mol
Exact Mass339.05
IUPAC Name3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride
SMILESCCC(C)(C)N(C)C(=O)c1cc(S(=O)(=O)Cl)cc(F)c1F
InChIInChI=1S/C13H16ClF2NO3S/c1-5-13(2,3)17(4)12(18)9-6-8(21(14,19)20)7-10(15)11(9)16/h6-7H,5H2,1-4H3
InChIKeyKVPHFCIIBTXTAL-UHFFFAOYSA-N
XLogP3.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 107100677
3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride
CID 103465632
3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368447
5-chlorosulfonyl-2,3-difluorobenzoyl chloride
CID 116739963
3-[ethyl(2-methoxyethyl)carbamoyl]-4,5-difluorobenzenesulfonyl chloride
CID 65372146
5-bromo-2-fluoro-N-methyl-N-(2-methylbutan-2-yl)-3-sulfamoylbenzamide
CID 65387143
2,3-dichloro-N-methyl-N-(2-methylbutan-2-yl)-5-sulfamoylbenzamide
CID 65388491
4-chloro-2-hydroxy-N-methyl-N-(2-methylbutan-2-yl)benzamide
CID 63957648
3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride
CID 103465557
4-fluoro-3-methyl-5-[methyl(3-methylbutyl)carbamoyl]benzenesulfonyl chloride
CID 81481655
2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate
CID 65374883
2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122086

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride (CID 65398604) is 3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride is CCC(C)(C)N(C)C(=O)c1cc(S(=O)(=O)Cl)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is KVPHFCIIBTXTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO3S/c1-5-13(2,3)17(4)12(18)9-6-8(21(14,19)20)7-10(15)11(9)16/h6-7H,5H2,1-4H3.
What are the key properties of 3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride?
3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 339.79 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 65398604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).