4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride

C12H14Cl2FNO3S — CID 65370403

IUPAC4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride
SMILESCC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Cl
InChIInChI=1S/C12H14Cl2FNO3S/c1-12(2,3)6-16-11(17)7-4-10(20(14,18)19)9(15)5-8(7)13/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyRANHOLNAYNHPCN-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.18
Rot. Bonds3

About 4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride

4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride (PubChem CID 65370403) has the molecular formula C12H14Cl2FNO3S and a molecular weight of 342.22 g/mol. Its IUPAC name is 4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride
PubChem CID65370403
Molecular FormulaC12H14Cl2FNO3S
Molecular Weight342.22 g/mol
Exact Mass341.01
IUPAC Name4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride
SMILESCC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Cl
InChIInChI=1S/C12H14Cl2FNO3S/c1-12(2,3)6-16-11(17)7-4-10(20(14,18)19)9(15)5-8(7)13/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyRANHOLNAYNHPCN-UHFFFAOYSA-N
XLogP3.18
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 103465541
4-chloro-2-fluoro-5-[(1-methylcyclopropyl)carbamoyl]benzenesulfonyl chloride
CID 113486103
2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370787
4-chloro-2-fluoro-5-[methyl(2,2,2-trifluoroethyl)carbamoyl]benzenesulfonyl chloride
CID 65371341
tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65396935
2-chloro-4,5-difluoro-N-(4-hydroxy-2,2-dimethylpentyl)benzamide
CID 111480490
4-chloro-N-(2,2-dimethylbutyl)-2-fluoro-5-sulfamoylbenzamide
CID 103465691
5-[butan-2-yl(methyl)carbamoyl]-4-chloro-2-fluorobenzenesulfonyl chloride
CID 65371297
2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65370283
4-chloro-2-fluoro-5-[2-methoxyethyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65371948
4-chloro-2-fluoro-N-(2-methoxy-2-methylpropyl)-5-sulfamoylbenzamide
CID 104766743
N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide
CID 82773293

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride?
The IUPAC name of 4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride (CID 65370403) is 4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride?
The canonical SMILES for 4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride is CC(C)(C)CNC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Cl.
What is the InChIKey of 4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride?
The InChIKey is RANHOLNAYNHPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO3S/c1-12(2,3)6-16-11(17)7-4-10(20(14,18)19)9(15)5-8(7)13/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of 4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride?
4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride has a molecular weight of 342.22 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 65370403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).