N-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide

C16H18ClFN2O4S2 — CID 27993797

IUPACN-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H18ClFN2O4S2/c1-2-3-9-19-25(21,22)13-6-4-5-12(10-13)20-26(23,24)14-7-8-16(18)15(17)11-14/h4-8,10-11,19-20H,2-3,9H2,1H3
InChIKeyMELCSINPGDIQIT-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.36
Rot. Bonds8

About N-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide

N-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 27993797) has the molecular formula C16H18ClFN2O4S2 and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide
PubChem CID27993797
Molecular FormulaC16H18ClFN2O4S2
Molecular Weight420.92 g/mol
Exact Mass420.04
IUPAC NameN-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H18ClFN2O4S2/c1-2-3-9-19-25(21,22)13-6-4-5-12(10-13)20-26(23,24)14-7-8-16(18)15(17)11-14/h4-8,10-11,19-20H,2-3,9H2,1H3
InChIKeyMELCSINPGDIQIT-UHFFFAOYSA-N
XLogP3.36
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide (CID 27993797) is N-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide is CCCCNS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide?
The InChIKey is MELCSINPGDIQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O4S2/c1-2-3-9-19-25(21,22)13-6-4-5-12(10-13)20-26(23,24)14-7-8-16(18)15(17)11-14/h4-8,10-11,19-20H,2-3,9H2,1H3.
What are the key properties of N-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide?
N-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 420.92 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butylsulfamoyl)phenyl]-3-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 27993797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).