3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide

C21H29N3O4S — CID 9030810

IUPAC3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccccc2N2CCN(C)CC2)cc1OCC
InChIInChI=1S/C21H29N3O4S/c1-4-27-20-11-10-17(16-21(20)28-5-2)29(25,26)22-18-8-6-7-9-19(18)24-14-12-23(3)13-15-24/h6-11,16,22H,4-5,12-15H2,1-3H3
InChIKeyWRNXUNXQTOWYPZ-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.04
Rot. Bonds8

About 3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide

3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide (PubChem CID 9030810) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
PubChem CID9030810
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccccc2N2CCN(C)CC2)cc1OCC
InChIInChI=1S/C21H29N3O4S/c1-4-27-20-11-10-17(16-21(20)28-5-2)29(25,26)22-18-8-6-7-9-19(18)24-14-12-23(3)13-15-24/h6-11,16,22H,4-5,12-15H2,1-3H3
InChIKeyWRNXUNXQTOWYPZ-UHFFFAOYSA-N
XLogP3.04
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide (CID 9030810) is 3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccccc2N2CCN(C)CC2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide?
The InChIKey is WRNXUNXQTOWYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-4-27-20-11-10-17(16-21(20)28-5-2)29(25,26)22-18-8-6-7-9-19(18)24-14-12-23(3)13-15-24/h6-11,16,22H,4-5,12-15H2,1-3H3.
What are the key properties of 3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide?
3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide has a molecular weight of 419.55 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 9030810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).