4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C20H31N5O3S — CID 58561118

IUPAC4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(COCCN2CCN(C)CC2)cc1
InChIInChI=1S/C20H31N5O3S/c1-16-20(17(2)24(4)21-16)22-29(26,27)19-7-5-18(6-8-19)15-28-14-13-25-11-9-23(3)10-12-25/h5-8,22H,9-15H2,1-4H3
InChIKeyAHDPPRAVAICMMN-UHFFFAOYSA-N
MW421.57 g/mol
LogP1.60
Rot. Bonds8

About 4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561118) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561118
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC Name4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(COCCN2CCN(C)CC2)cc1
InChIInChI=1S/C20H31N5O3S/c1-16-20(17(2)24(4)21-16)22-29(26,27)19-7-5-18(6-8-19)15-28-14-13-25-11-9-23(3)10-12-25/h5-8,22H,9-15H2,1-4H3
InChIKeyAHDPPRAVAICMMN-UHFFFAOYSA-N
XLogP1.60
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561118) is 4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(COCCN2CCN(C)CC2)cc1.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is AHDPPRAVAICMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-16-20(17(2)24(4)21-16)22-29(26,27)19-7-5-18(6-8-19)15-28-14-13-25-11-9-23(3)10-12-25/h5-8,22H,9-15H2,1-4H3.
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 421.57 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).