4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide

C20H16ClN3O3S — CID 71654939

IUPAC4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide
SMILESCc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C20H16ClN3O3S/c1-13-10-14(2)23-20(19(13)12-22)27-17-5-3-4-16(11-17)24-28(25,26)18-8-6-15(21)7-9-18/h3-11,24H,1-2H3
InChIKeyOIMKZEHROMCQGF-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.82
Rot. Bonds5

About 4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide

4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide (PubChem CID 71654939) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide
PubChem CID71654939
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide
SMILESCc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C20H16ClN3O3S/c1-13-10-14(2)23-20(19(13)12-22)27-17-5-3-4-16(11-17)24-28(25,26)18-8-6-15(21)7-9-18/h3-11,24H,1-2H3
InChIKeyOIMKZEHROMCQGF-UHFFFAOYSA-N
XLogP4.82
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide (CID 71654939) is 4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide is Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1.
What is the InChIKey of 4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
The InChIKey is OIMKZEHROMCQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c1-13-10-14(2)23-20(19(13)12-22)27-17-5-3-4-16(11-17)24-28(25,26)18-8-6-15(21)7-9-18/h3-11,24H,1-2H3.
What are the key properties of 4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide?
4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide has a molecular weight of 413.89 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 71654939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).