2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide

C22H26N4O4S2 — CID 108783361

IUPAC2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)Nc1nc2ccc(C(=O)N3CCN(C)CC3)cc2s1
InChIInChI=1S/C22H26N4O4S2/c1-14-11-18(30-4)20(12-15(14)2)32(28,29)24-22-23-17-6-5-16(13-19(17)31-22)21(27)26-9-7-25(3)8-10-26/h5-6,11-13H,7-10H2,1-4H3,(H,23,24)
InChIKeyLZHHRKPEIDZAJG-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.11
Rot. Bonds5

About 2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide

2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide (PubChem CID 108783361) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide
PubChem CID108783361
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Name2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)Nc1nc2ccc(C(=O)N3CCN(C)CC3)cc2s1
InChIInChI=1S/C22H26N4O4S2/c1-14-11-18(30-4)20(12-15(14)2)32(28,29)24-22-23-17-6-5-16(13-19(17)31-22)21(27)26-9-7-25(3)8-10-26/h5-6,11-13H,7-10H2,1-4H3,(H,23,24)
InChIKeyLZHHRKPEIDZAJG-UHFFFAOYSA-N
XLogP3.11
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-4,5-dimethyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzenesulfonamide
CID 108782348
prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate
CID 108743817
1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 108743838
1-ethyl-3-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]thiourea
CID 108783383
(2-amino-1,3-benzothiazol-6-yl)-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 75366132
methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
CID 108743760
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766149
2-(4-bromophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108743866
2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766099
2-cyclohexyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766079
4-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide
CID 108777667
4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 71362240

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide?
The IUPAC name of 2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide (CID 108783361) is 2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)Nc1nc2ccc(C(=O)N3CCN(C)CC3)cc2s1.
What is the InChIKey of 2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide?
The InChIKey is LZHHRKPEIDZAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-14-11-18(30-4)20(12-15(14)2)32(28,29)24-22-23-17-6-5-16(13-19(17)31-22)21(27)26-9-7-25(3)8-10-26/h5-6,11-13H,7-10H2,1-4H3,(H,23,24).
What are the key properties of 2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide?
2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide has a molecular weight of 474.61 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4,5-dimethyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 108783361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).