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

C27H37N5O2S — CID 58561095

IUPACN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3cccc(CN4CCN(C)CC4)c3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C27H37N5O2S/c1-20(2)17-26-27(21(3)31(5)28-26)29-35(33,34)25-11-9-23(10-12-25)24-8-6-7-22(18-24)19-32-15-13-30(4)14-16-32/h6-12,18,20,29H,13-17,19H2,1-5H3
InChIKeyLASGLELWXDVEQS-UHFFFAOYSA-N
MW495.69 g/mol
LogP4.14
Rot. Bonds8

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

N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 58561095) has the molecular formula C27H37N5O2S and a molecular weight of 495.69 g/mol. Its IUPAC name is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide
PubChem CID58561095
Molecular FormulaC27H37N5O2S
Molecular Weight495.69 g/mol
Exact Mass495.27
IUPAC NameN-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3cccc(CN4CCN(C)CC4)c3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C27H37N5O2S/c1-20(2)17-26-27(21(3)31(5)28-26)29-35(33,34)25-11-9-23(10-12-25)24-8-6-7-22(18-24)19-32-15-13-30(4)14-16-32/h6-12,18,20,29H,13-17,19H2,1-5H3
InChIKeyLASGLELWXDVEQS-UHFFFAOYSA-N
XLogP4.14
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.14
H-Bond Donors ≤ 51
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]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide (CID 58561095) is N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CN4CCN(C)CC4)c3)cc2)c(CC(C)C)nn1C.
What is the InChIKey of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is LASGLELWXDVEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2S/c1-20(2)17-26-27(21(3)31(5)28-26)29-35(33,34)25-11-9-23(10-12-25)24-8-6-7-22(18-24)19-32-15-13-30(4)14-16-32/h6-12,18,20,29H,13-17,19H2,1-5H3.
What are the key properties of N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide?
N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 495.69 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 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]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 58561095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).