3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride

C11H12ClF2NO3S — CID 65368086

IUPAC3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
SMILESCCCCNC(=O)c1c(F)ccc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C11H12ClF2NO3S/c1-2-3-6-15-11(16)9-7(13)4-5-8(10(9)14)19(12,17)18/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyCKZURJVQAJPYEZ-UHFFFAOYSA-N
MW311.74 g/mol
LogP2.42
Rot. Bonds5

About 3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride

3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride (PubChem CID 65368086) has the molecular formula C11H12ClF2NO3S and a molecular weight of 311.74 g/mol. Its IUPAC name is 3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
PubChem CID65368086
Molecular FormulaC11H12ClF2NO3S
Molecular Weight311.74 g/mol
Exact Mass311.02
IUPAC Name3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
SMILESCCCCNC(=O)c1c(F)ccc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C11H12ClF2NO3S/c1-2-3-6-15-11(16)9-7(13)4-5-8(10(9)14)19(12,17)18/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyCKZURJVQAJPYEZ-UHFFFAOYSA-N
XLogP2.42
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide
CID 122151370
2,4-difluoro-3-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65370851
3-(tert-butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 65372559
3-chlorosulfonyl-2,6-difluorobenzoic acid
CID 3304796
2-bromo-N-butyl-6-fluorobenzamide
CID 115678075
2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65373920
5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride
CID 65367692
2,6-difluoro-N-(3-iodopropyl)-3-methylbenzamide
CID 114503969
2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride
CID 65368998
2,3-difluoro-N-pentylbenzamide
CID 62649821
2,4-difluoro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82731514
5-chloro-2-fluoro-N-octylbenzamide
CID 113337139

Frequently Asked Questions

What is the IUPAC name of 3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride?
The IUPAC name of 3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride (CID 65368086) is 3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride.
What is the SMILES notation for 3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride?
The canonical SMILES for 3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride is CCCCNC(=O)c1c(F)ccc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride?
The InChIKey is CKZURJVQAJPYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO3S/c1-2-3-6-15-11(16)9-7(13)4-5-8(10(9)14)19(12,17)18/h4-5H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride?
3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride has a molecular weight of 311.74 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride is sourced from PubChem (CID 65368086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).