4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C22H17ClN6O3S2 — CID 46841786

IUPAC4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN(C)c1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)ccn1
InChIInChI=1S/C22H17ClN6O3S2/c1-29(2)21-10-14(7-8-25-21)18-11-16(23)3-5-20(18)32-19-6-4-17(9-15(19)12-24)34(30,31)28-22-26-13-27-33-22/h3-11,13H,1-2H3,(H,26,27,28)
InChIKeyLNSVCRSZENHHQQ-UHFFFAOYSA-N
MW513.00 g/mol
LogP4.78
Rot. Bonds7

About 4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 46841786) has the molecular formula C22H17ClN6O3S2 and a molecular weight of 513.00 g/mol. Its IUPAC name is 4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID46841786
Molecular FormulaC22H17ClN6O3S2
Molecular Weight513.00 g/mol
Exact Mass512.05
IUPAC Name4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN(C)c1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)ccn1
InChIInChI=1S/C22H17ClN6O3S2/c1-29(2)21-10-14(7-8-25-21)18-11-16(23)3-5-20(18)32-19-6-4-17(9-15(19)12-24)34(30,31)28-22-26-13-27-33-22/h3-11,13H,1-2H3,(H,26,27,28)
InChIKeyLNSVCRSZENHHQQ-UHFFFAOYSA-N
XLogP4.78
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 46841786) is 4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CN(C)c1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)ccn1.
What is the InChIKey of 4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is LNSVCRSZENHHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O3S2/c1-29(2)21-10-14(7-8-25-21)18-11-16(23)3-5-20(18)32-19-6-4-17(9-15(19)12-24)34(30,31)28-22-26-13-27-33-22/h3-11,13H,1-2H3,(H,26,27,28).
What are the key properties of 4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 513.00 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[2-(dimethylamino)-4-pyridinyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 46841786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).