5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride

C12H14ClF2NO3S — CID 65371988

IUPAC5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride
SMILESCCCCN(C)C(=O)c1cc(S(=O)(=O)Cl)c(F)cc1F
InChIInChI=1S/C12H14ClF2NO3S/c1-3-4-5-16(2)12(17)8-6-11(20(13,18)19)10(15)7-9(8)14/h6-7H,3-5H2,1-2H3
InChIKeyDYOLAZALWLYYFA-UHFFFAOYSA-N
MW325.76 g/mol
LogP2.76
Rot. Bonds5

About 5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride

5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride (PubChem CID 65371988) has the molecular formula C12H14ClF2NO3S and a molecular weight of 325.76 g/mol. Its IUPAC name is 5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride
PubChem CID65371988
Molecular FormulaC12H14ClF2NO3S
Molecular Weight325.76 g/mol
Exact Mass325.04
IUPAC Name5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride
SMILESCCCCN(C)C(=O)c1cc(S(=O)(=O)Cl)c(F)cc1F
InChIInChI=1S/C12H14ClF2NO3S/c1-3-4-5-16(2)12(17)8-6-11(20(13,18)19)10(15)7-9(8)14/h6-7H,3-5H2,1-2H3
InChIKeyDYOLAZALWLYYFA-UHFFFAOYSA-N
XLogP2.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-difluoro-5-[2-methoxyethyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65370605
2,4-difluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65371674
5-amino-N-butyl-2,4-difluoro-N-methylbenzamide
CID 61091185
2,4-difluoro-5-[propan-2-yl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371660
N-butyl-2-chloro-4-fluoro-N-methyl-5-sulfamoylbenzamide
CID 65373674
4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 60875056
2,4-dimethyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65371687
2,4-difluoro-5-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride
CID 65398593
5-[butan-2-yl(ethyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride
CID 65370918
4-chloro-2-fluoro-5-[2-methoxyethyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65371948
N-butyl-2,4-difluoro-N-methylbenzamide
CID 86978137
N-ethyl-2,4-difluoro-N-methyl-5-sulfamoylbenzamide
CID 65375226

Frequently Asked Questions

What is the IUPAC name of 5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride?
The IUPAC name of 5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride (CID 65371988) is 5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride.
What is the SMILES notation for 5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride?
The canonical SMILES for 5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride is CCCCN(C)C(=O)c1cc(S(=O)(=O)Cl)c(F)cc1F.
What is the InChIKey of 5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride?
The InChIKey is DYOLAZALWLYYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO3S/c1-3-4-5-16(2)12(17)8-6-11(20(13,18)19)10(15)7-9(8)14/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride?
5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride has a molecular weight of 325.76 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride is sourced from PubChem (CID 65371988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).