N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide

C27H34N6O4S2 — CID 91371873

IUPACN-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCOc1cc(CCN2CCN(c3nsc4ccccc34)CC2)c(NS(=O)(=O)c2c(C)nn(C)c2C)cc1OC
InChIInChI=1S/C27H34N6O4S2/c1-18-26(19(2)31(3)28-18)39(34,35)30-22-17-24(37-5)23(36-4)16-20(22)10-11-32-12-14-33(15-13-32)27-21-8-6-7-9-25(21)38-29-27/h6-9,16-17,30H,10-15H2,1-5H3
InChIKeyKRPIRHAFSHUZDY-UHFFFAOYSA-N
MW570.74 g/mol
LogP3.83
Rot. Bonds9

About N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 91371873) has the molecular formula C27H34N6O4S2 and a molecular weight of 570.74 g/mol. Its IUPAC name is N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID91371873
Molecular FormulaC27H34N6O4S2
Molecular Weight570.74 g/mol
Exact Mass570.21
IUPAC NameN-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCOc1cc(CCN2CCN(c3nsc4ccccc34)CC2)c(NS(=O)(=O)c2c(C)nn(C)c2C)cc1OC
InChIInChI=1S/C27H34N6O4S2/c1-18-26(19(2)31(3)28-18)39(34,35)30-22-17-24(37-5)23(36-4)16-20(22)10-11-32-12-14-33(15-13-32)27-21-8-6-7-9-25(21)38-29-27/h6-9,16-17,30H,10-15H2,1-5H3
InChIKeyKRPIRHAFSHUZDY-UHFFFAOYSA-N
XLogP3.83
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 91533390
3-[4-[2-[(7R)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethyl]piperazin-1-yl]-1,2-benzothiazole
CID 18649244
4,5-dimethoxy-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid
CID 45291030
N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]-2,5-dimethylfuran-3-carboxamide
CID 91069215
N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]cyclopentanecarboxamide
CID 91497065
[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-1,3-dihydroindol-3-yl] methanesulfonate;trihydrate
CID 91981951
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide
CID 56943596
3-[4-[2-(6-chloro-2,3-dihydro-1H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole;methanesulfonic acid;trihydrate
CID 172702111
N-(5-amino-2-methoxyphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 43603679
N-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 58098087
[5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 145113225
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methoxybenzamide
CID 10599194

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 91371873) is N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide is COc1cc(CCN2CCN(c3nsc4ccccc34)CC2)c(NS(=O)(=O)c2c(C)nn(C)c2C)cc1OC.
What is the InChIKey of N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is KRPIRHAFSHUZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S2/c1-18-26(19(2)31(3)28-18)39(34,35)30-22-17-24(37-5)23(36-4)16-20(22)10-11-32-12-14-33(15-13-32)27-21-8-6-7-9-25(21)38-29-27/h6-9,16-17,30H,10-15H2,1-5H3.
What are the key properties of N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 570.74 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,5-dimethoxyphenyl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 91371873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).