N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide

C21H15N3O2S2 — CID 46392586

IUPACN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide
SMILESCc1cc(-c2nc3ccccc3s2)ccc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H15N3O2S2/c1-14-12-16(21-23-19-4-2-3-5-20(19)27-21)8-11-18(14)24-28(25,26)17-9-6-15(13-22)7-10-17/h2-12,24H,1H3
InChIKeyJMFHSUODNZZLLS-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.94
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide

N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide (PubChem CID 46392586) has the molecular formula C21H15N3O2S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide
PubChem CID46392586
Molecular FormulaC21H15N3O2S2
Molecular Weight405.50 g/mol
Exact Mass405.06
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide
SMILESCc1cc(-c2nc3ccccc3s2)ccc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H15N3O2S2/c1-14-12-16(21-23-19-4-2-3-5-20(19)27-21)8-11-18(14)24-28(25,26)17-9-6-15(13-22)7-10-17/h2-12,24H,1H3
InChIKeyJMFHSUODNZZLLS-UHFFFAOYSA-N
XLogP4.94
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3,4-dimethoxybenzenesulfonamide
CID 46392597
sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate
CID 23710157
4-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]benzenesulfonamide
CID 50835410
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1H-imidazole-5-sulfonamide
CID 46392593
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
CID 101255029
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methylbenzenesulfonamide
CID 23613647
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide
CID 50835515
4-acetyl-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 16800845
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]benzamide
CID 17100714
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 25040510
N-(5-amino-2,4-dimethylphenyl)-4-cyanobenzenesulfonamide
CID 104757197
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
CID 1255601

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide (CID 46392586) is N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide is Cc1cc(-c2nc3ccccc3s2)ccc1NS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide?
The InChIKey is JMFHSUODNZZLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S2/c1-14-12-16(21-23-19-4-2-3-5-20(19)27-21)8-11-18(14)24-28(25,26)17-9-6-15(13-22)7-10-17/h2-12,24H,1H3.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide?
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide has a molecular weight of 405.50 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide is sourced from PubChem (CID 46392586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).