N-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide

C22H29N3O6S — CID 18574737

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C22H29N3O6S/c1-24-8-10-25(11-9-24)18(16-4-6-20-22(12-16)31-15-30-20)14-23-32(26,27)17-5-7-19(28-2)21(13-17)29-3/h4-7,12-13,18,23H,8-11,14-15H2,1-3H3
InChIKeyPXTAWKASGMTVTD-UHFFFAOYSA-N
MW463.56 g/mol
LogP1.70
Rot. Bonds8

About N-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide

N-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 18574737) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID18574737
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C22H29N3O6S/c1-24-8-10-25(11-9-24)18(16-4-6-20-22(12-16)31-15-30-20)14-23-32(26,27)17-5-7-19(28-2)21(13-17)29-3/h4-7,12-13,18,23H,8-11,14-15H2,1-3H3
InChIKeyPXTAWKASGMTVTD-UHFFFAOYSA-N
XLogP1.70
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide (CID 18574737) is N-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1OC.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is PXTAWKASGMTVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-24-8-10-25(11-9-24)18(16-4-6-20-22(12-16)31-15-30-20)14-23-32(26,27)17-5-7-19(28-2)21(13-17)29-3/h4-7,12-13,18,23H,8-11,14-15H2,1-3H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?
N-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 463.56 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 18574737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).