2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride

C12H14ClF2NO3S — CID 65370851

IUPAC2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(CC)NC(=O)c1c(F)ccc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C12H14ClF2NO3S/c1-3-7(4-2)16-12(17)10-8(14)5-6-9(11(10)15)20(13,18)19/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyIKRTZVNEJCEZSH-UHFFFAOYSA-N
MW325.76 g/mol
LogP2.81
Rot. Bonds5

About 2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride

2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65370851) has the molecular formula C12H14ClF2NO3S and a molecular weight of 325.76 g/mol. Its IUPAC name is 2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
PubChem CID65370851
Molecular FormulaC12H14ClF2NO3S
Molecular Weight325.76 g/mol
Exact Mass325.04
IUPAC Name2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
SMILESCCC(CC)NC(=O)c1c(F)ccc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C12H14ClF2NO3S/c1-3-7(4-2)16-12(17)10-8(14)5-6-9(11(10)15)20(13,18)19/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyIKRTZVNEJCEZSH-UHFFFAOYSA-N
XLogP2.81
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 65368086
3-(tert-butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 65372559
2,6-difluoro-N-(1-hydroxybutan-2-yl)-3-methylbenzamide
CID 82815553
3-chlorosulfonyl-2,6-difluorobenzoic acid
CID 3304796
2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65373920
3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372773
2,4-difluoro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82731514
2,6-difluoro-N-(2-methylbutyl)-3-sulfamoylbenzamide
CID 65387884
1-methoxypropan-2-yl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65375121
N-(1-aminobutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 79772922
2,3-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372770
2,4-dichloro-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65370659

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride (CID 65370851) is 2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride is CCC(CC)NC(=O)c1c(F)ccc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is IKRTZVNEJCEZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO3S/c1-3-7(4-2)16-12(17)10-8(14)5-6-9(11(10)15)20(13,18)19/h5-7H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride?
2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 325.76 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65370851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).