3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide

C18H9Cl2F2N3O2S — CID 134367138

IUPAC3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide
SMILESN#Cc1nc(-c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2Cl)ccc1F
InChIInChI=1S/C18H9Cl2F2N3O2S/c19-13-7-10(25-28(26,27)11-2-4-15(21)14(20)8-11)1-3-12(13)17-6-5-16(22)18(9-23)24-17/h1-8,25H
InChIKeyCNCVVZAYZRQJIF-UHFFFAOYSA-N
MW440.26 g/mol
LogP5.01
Rot. Bonds4

About 3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide

3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide (PubChem CID 134367138) has the molecular formula C18H9Cl2F2N3O2S and a molecular weight of 440.26 g/mol. Its IUPAC name is 3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide
PubChem CID134367138
Molecular FormulaC18H9Cl2F2N3O2S
Molecular Weight440.26 g/mol
Exact Mass438.98
IUPAC Name3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide
SMILESN#Cc1nc(-c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2Cl)ccc1F
InChIInChI=1S/C18H9Cl2F2N3O2S/c19-13-7-10(25-28(26,27)11-2-4-15(21)14(20)8-11)1-3-12(13)17-6-5-16(22)18(9-23)24-17/h1-8,25H
InChIKeyCNCVVZAYZRQJIF-UHFFFAOYSA-N
XLogP5.01
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.26
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide (CID 134367138) is 3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide is N#Cc1nc(-c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2Cl)ccc1F.
What is the InChIKey of 3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is CNCVVZAYZRQJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F2N3O2S/c19-13-7-10(25-28(26,27)11-2-4-15(21)14(20)8-11)1-3-12(13)17-6-5-16(22)18(9-23)24-17/h1-8,25H.
What are the key properties of 3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 440.26 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 134367138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).