N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide

C24H39N5O2S — CID 58561198

IUPACN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESCc1c(N(C)S(=O)(=O)c2ccc(CCCN3CCN(C)CC3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C24H39N5O2S/c1-19(2)18-23-24(20(3)27(5)25-23)28(6)32(30,31)22-11-9-21(10-12-22)8-7-13-29-16-14-26(4)15-17-29/h9-12,19H,7-8,13-18H2,1-6H3
InChIKeyDFFBTWKQZWWGCZ-UHFFFAOYSA-N
MW461.68 g/mol
LogP2.93
Rot. Bonds9

About N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide

N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide (PubChem CID 58561198) has the molecular formula C24H39N5O2S and a molecular weight of 461.68 g/mol. Its IUPAC name is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
PubChem CID58561198
Molecular FormulaC24H39N5O2S
Molecular Weight461.68 g/mol
Exact Mass461.28
IUPAC NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESCc1c(N(C)S(=O)(=O)c2ccc(CCCN3CCN(C)CC3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C24H39N5O2S/c1-19(2)18-23-24(20(3)27(5)25-23)28(6)32(30,31)22-11-9-21(10-12-22)8-7-13-29-16-14-26(4)15-17-29/h9-12,19H,7-8,13-18H2,1-6H3
InChIKeyDFFBTWKQZWWGCZ-UHFFFAOYSA-N
XLogP2.93
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.68
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide (CID 58561198) is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide is Cc1c(N(C)S(=O)(=O)c2ccc(CCCN3CCN(C)CC3)cc2)c(CC(C)C)nn1C.
What is the InChIKey of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide?
The InChIKey is DFFBTWKQZWWGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2S/c1-19(2)18-23-24(20(3)27(5)25-23)28(6)32(30,31)22-11-9-21(10-12-22)8-7-13-29-16-14-26(4)15-17-29/h9-12,19H,7-8,13-18H2,1-6H3.
What are the key properties of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide?
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide has a molecular weight of 461.68 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 58561198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).