4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C24H31N5O2S — CID 58561096

IUPAC4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1
InChIInChI=1S/C24H31N5O2S/c1-18-24(19(2)28(4)25-18)26-32(30,31)23-10-8-21(9-11-23)22-7-5-6-20(16-22)17-29-14-12-27(3)13-15-29/h5-11,16,26H,12-15,17H2,1-4H3
InChIKeyFLCLHXMTMSHLQL-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.25
Rot. Bonds6

About 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561096) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561096
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC Name4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1
InChIInChI=1S/C24H31N5O2S/c1-18-24(19(2)28(4)25-18)26-32(30,31)23-10-8-21(9-11-23)22-7-5-6-20(16-22)17-29-14-12-27(3)13-15-29/h5-11,16,26H,12-15,17H2,1-4H3
InChIKeyFLCLHXMTMSHLQL-UHFFFAOYSA-N
XLogP3.25
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561096) is 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)cc1.
What is the InChIKey of 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is FLCLHXMTMSHLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-18-24(19(2)28(4)25-18)26-32(30,31)23-10-8-21(9-11-23)22-7-5-6-20(16-22)17-29-14-12-27(3)13-15-29/h5-11,16,26H,12-15,17H2,1-4H3.
What are the key properties of 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 453.61 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).