N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide

C11H15ClFNO2S — CID 78786983

IUPACN-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H15ClFNO2S/c1-3-4-7-14(2)17(15,16)11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyVLKJQZSCSJYODV-UHFFFAOYSA-N
MW279.76 g/mol
LogP2.90
Rot. Bonds5

About N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide

N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 78786983) has the molecular formula C11H15ClFNO2S and a molecular weight of 279.76 g/mol. Its IUPAC name is N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide
PubChem CID78786983
Molecular FormulaC11H15ClFNO2S
Molecular Weight279.76 g/mol
Exact Mass279.05
IUPAC NameN-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H15ClFNO2S/c1-3-4-7-14(2)17(15,16)11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyVLKJQZSCSJYODV-UHFFFAOYSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-aminoethyl)-4-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 62686438
4-chloro-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387779
2-fluoro-N-methyl-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 79187110
N-(3-bromopropyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 106441786
5-amino-N-butyl-2-chloro-N-methylbenzenesulfonamide
CID 29290326
N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60822912
4-amino-N-butyl-N,2-dimethylbenzenesulfonamide
CID 43258018
4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 79187004
N-(3-aminopropyl)-2,3,4-trifluoro-N-methylbenzenesulfonamide
CID 115319073
4-chloro-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 47103942
4-chloro-2-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 47076190
N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 112686204

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide (CID 78786983) is N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide is CCCCN(C)S(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is VLKJQZSCSJYODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2S/c1-3-4-7-14(2)17(15,16)11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide?
N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 279.76 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 78786983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).