3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide

C17H13ClFN3O3S — CID 41247231

IUPAC3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide
SMILESCn1nc(-c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)ccc1=O
InChIInChI=1S/C17H13ClFN3O3S/c1-22-17(23)9-8-16(20-22)11-2-4-12(5-3-11)21-26(24,25)13-6-7-15(19)14(18)10-13/h2-10,21H,1H3
InChIKeyKPWBTPMUBQGNDQ-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.04
Rot. Bonds4

About 3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide

3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide (PubChem CID 41247231) has the molecular formula C17H13ClFN3O3S and a molecular weight of 393.83 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide
PubChem CID41247231
Molecular FormulaC17H13ClFN3O3S
Molecular Weight393.83 g/mol
Exact Mass393.04
IUPAC Name3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide
SMILESCn1nc(-c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)ccc1=O
InChIInChI=1S/C17H13ClFN3O3S/c1-22-17(23)9-8-16(20-22)11-2-4-12(5-3-11)21-26(24,25)13-6-7-15(19)14(18)10-13/h2-10,21H,1H3
InChIKeyKPWBTPMUBQGNDQ-UHFFFAOYSA-N
XLogP3.04
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide (CID 41247231) is 3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide is Cn1nc(-c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)ccc1=O.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is KPWBTPMUBQGNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3S/c1-22-17(23)9-8-16(20-22)11-2-4-12(5-3-11)21-26(24,25)13-6-7-15(19)14(18)10-13/h2-10,21H,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 393.83 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 41247231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).