3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide

C23H17N3O3S2 — CID 71717541

IUPAC3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide
SMILESCc1cnc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)s1
InChIInChI=1S/C23H17N3O3S2/c1-16-15-25-23(30-16)26-31(27,28)19-11-12-21(18(13-19)14-24)29-22-10-6-5-9-20(22)17-7-3-2-4-8-17/h2-13,15H,1H3,(H,25,26)
InChIKeyCOHJDHITLPHCOY-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.58
Rot. Bonds6

About 3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide

3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide (PubChem CID 71717541) has the molecular formula C23H17N3O3S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide
PubChem CID71717541
Molecular FormulaC23H17N3O3S2
Molecular Weight447.54 g/mol
Exact Mass447.07
IUPAC Name3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide
SMILESCc1cnc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)s1
InChIInChI=1S/C23H17N3O3S2/c1-16-15-25-23(30-16)26-31(27,28)19-11-12-21(18(13-19)14-24)29-22-10-6-5-9-20(22)17-7-3-2-4-8-17/h2-13,15H,1H3,(H,25,26)
InChIKeyCOHJDHITLPHCOY-UHFFFAOYSA-N
XLogP5.58
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(2-phenylphenoxy)benzenesulfonamide
CID 71716792
3-cyano-4-(2-phenylphenoxy)-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 59436540
4-cyano-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 106919709
3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
CID 71720578
3-cyano-4-[(6-phenyl-4-pyridin-4-yl-3-pyridinyl)oxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 90099750
3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71719331
3-cyano-4-(2-fluorophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009901
3-cyano-4-(2,3-difluoro-4-methylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009961
3-cyano-4-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717493
[3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid
CID 87277522
4-[2-chloro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 71718087
3-cyano-4-(2-cyanophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide;formic acid
CID 86291972

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide (CID 71717541) is 3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide is Cc1cnc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)s1.
What is the InChIKey of 3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide?
The InChIKey is COHJDHITLPHCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S2/c1-16-15-25-23(30-16)26-31(27,28)19-11-12-21(18(13-19)14-24)29-22-10-6-5-9-20(22)17-7-3-2-4-8-17/h2-13,15H,1H3,(H,25,26).
What are the key properties of 3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide?
3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide has a molecular weight of 447.54 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide is sourced from PubChem (CID 71717541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).