N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide

C23H22N2O3S2 — CID 50835515

IUPACN-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide
SMILESCOc1ccc2nc(-c3ccc(NS(=O)(=O)c4cc(C)cc(C)c4)c(C)c3)sc2c1
InChIInChI=1S/C23H22N2O3S2/c1-14-9-15(2)11-19(10-14)30(26,27)25-20-7-5-17(12-16(20)3)23-24-21-8-6-18(28-4)13-22(21)29-23/h5-13,25H,1-4H3
InChIKeyYPUDCAGMQCWCCA-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.70
Rot. Bonds5

About N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide

N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide (PubChem CID 50835515) has the molecular formula C23H22N2O3S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide
PubChem CID50835515
Molecular FormulaC23H22N2O3S2
Molecular Weight438.57 g/mol
Exact Mass438.11
IUPAC NameN-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide
SMILESCOc1ccc2nc(-c3ccc(NS(=O)(=O)c4cc(C)cc(C)c4)c(C)c3)sc2c1
InChIInChI=1S/C23H22N2O3S2/c1-14-9-15(2)11-19(10-14)30(26,27)25-20-7-5-17(12-16(20)3)23-24-21-8-6-18(28-4)13-22(21)29-23/h5-13,25H,1-4H3
InChIKeyYPUDCAGMQCWCCA-UHFFFAOYSA-N
XLogP5.70
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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]-3,4-dimethoxybenzenesulfonamide
CID 46392597
3-methoxy-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 121025164
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 46392639
6-methoxy-2-(3-methylphenyl)-1,3-benzothiazole
CID 25232186
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-cyanobenzenesulfonamide
CID 46392586
2-fluoro-4-methoxy-N-[2-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 40998555
2-chloro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 46392689
2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681
sodium N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]sulfamate
CID 23710157
1,3-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)anilino]propan-2-yl 4-methylbenzenesulfonate
CID 89007367

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide (CID 50835515) is N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide is COc1ccc2nc(-c3ccc(NS(=O)(=O)c4cc(C)cc(C)c4)c(C)c3)sc2c1.
What is the InChIKey of N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide?
The InChIKey is YPUDCAGMQCWCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S2/c1-14-9-15(2)11-19(10-14)30(26,27)25-20-7-5-17(12-16(20)3)23-24-21-8-6-18(28-4)13-22(21)29-23/h5-13,25H,1-4H3.
What are the key properties of N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide?
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide has a molecular weight of 438.57 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 50835515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).