2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide

C24H30Cl2N6O2S — CID 58561243

IUPAC2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)c(CC(C)C)nn1C
InChIInChI=1S/C24H30Cl2N6O2S/c1-15(2)11-21-23(16(3)31(4)29-21)30-35(33,34)24-19(25)12-18(13-20(24)26)17-5-6-28-22(14-17)32-9-7-27-8-10-32/h5-6,12-15,27,30H,7-11H2,1-4H3
InChIKeyWKTSLVQYGBHNRV-UHFFFAOYSA-N
MW537.52 g/mol
LogP4.51
Rot. Bonds7

About 2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide

2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide (PubChem CID 58561243) has the molecular formula C24H30Cl2N6O2S and a molecular weight of 537.52 g/mol. Its IUPAC name is 2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide
PubChem CID58561243
Molecular FormulaC24H30Cl2N6O2S
Molecular Weight537.52 g/mol
Exact Mass536.15
IUPAC Name2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)c(CC(C)C)nn1C
InChIInChI=1S/C24H30Cl2N6O2S/c1-15(2)11-21-23(16(3)31(4)29-21)30-35(33,34)24-19(25)12-18(13-20(24)26)17-5-6-28-22(14-17)32-9-7-27-8-10-32/h5-6,12-15,27,30H,7-11H2,1-4H3
InChIKeyWKTSLVQYGBHNRV-UHFFFAOYSA-N
XLogP4.51
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide (CID 58561243) is 2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide is Cc1c(NS(=O)(=O)c2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)c(CC(C)C)nn1C.
What is the InChIKey of 2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide?
The InChIKey is WKTSLVQYGBHNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N6O2S/c1-15(2)11-21-23(16(3)31(4)29-21)30-35(33,34)24-19(25)12-18(13-20(24)26)17-5-6-28-22(14-17)32-9-7-27-8-10-32/h5-6,12-15,27,30H,7-11H2,1-4H3.
What are the key properties of 2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide?
2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide has a molecular weight of 537.52 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-yl-4-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 58561243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).