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

C21H22N4O4S2 — CID 108781239

IUPAC2-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylbenzenesulfonamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NS(=O)(=O)c3cc(C)c(C)cc3OC)sc2c1
InChIInChI=1S/C21H22N4O4S2/c1-12-8-17(29-5)19(9-13(12)2)31(26,27)24-20-10-14(3)23-25(20)21-22-16-7-6-15(28-4)11-18(16)30-21/h6-11,24H,1-5H3
InChIKeyFBRBLCALUXPDIB-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.23
Rot. Bonds6

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

2-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylbenzenesulfonamide (PubChem CID 108781239) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylbenzenesulfonamide
PubChem CID108781239
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name2-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylbenzenesulfonamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NS(=O)(=O)c3cc(C)c(C)cc3OC)sc2c1
InChIInChI=1S/C21H22N4O4S2/c1-12-8-17(29-5)19(9-13(12)2)31(26,27)24-20-10-14(3)23-25(20)21-22-16-7-6-15(28-4)11-18(16)30-21/h6-11,24H,1-5H3
InChIKeyFBRBLCALUXPDIB-UHFFFAOYSA-N
XLogP4.23
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-sulfonamide
CID 108781240
2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-amine
CID 82192583
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide
CID 108731523
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-methylquinoxalin-2-amine
CID 108773455
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108755100
4-(dimethylamino)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 27378409
2-fluoro-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 27378406
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(4-methylphenoxy)propanamide
CID 108811254
1-(3-chlorophenyl)-3-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]urea
CID 108781258
4-(4-chlorophenyl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-oxobutanamide
CID 108731585
(Z)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide
CID 108755058
2-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)-5-methylpyrazol-3-amine
CID 2421626

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylbenzenesulfonamide?
The IUPAC name of 2-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylbenzenesulfonamide (CID 108781239) is 2-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylbenzenesulfonamide is COc1ccc2nc(-n3nc(C)cc3NS(=O)(=O)c3cc(C)c(C)cc3OC)sc2c1.
What is the InChIKey of 2-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylbenzenesulfonamide?
The InChIKey is FBRBLCALUXPDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-12-8-17(29-5)19(9-13(12)2)31(26,27)24-20-10-14(3)23-25(20)21-22-16-7-6-15(28-4)11-18(16)30-21/h6-11,24H,1-5H3.
What are the key properties of 2-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylbenzenesulfonamide?
2-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylbenzenesulfonamide has a molecular weight of 458.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 108781239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).