3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide

C21H27N3O5S — CID 655554

IUPAC3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccccc2)cc1OC
InChIInChI=1S/C21H27N3O5S/c1-22-11-13-23(14-12-22)21(25)16-24(17-7-5-4-6-8-17)30(26,27)18-9-10-19(28-2)20(15-18)29-3/h4-10,15H,11-14,16H2,1-3H3
InChIKeyRRUXSVNGAYQZMP-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.67
Rot. Bonds7

About 3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide

3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide (PubChem CID 655554) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide
PubChem CID655554
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccccc2)cc1OC
InChIInChI=1S/C21H27N3O5S/c1-22-11-13-23(14-12-22)21(25)16-24(17-7-5-4-6-8-17)30(26,27)18-9-10-19(28-2)20(15-18)29-3/h4-10,15H,11-14,16H2,1-3H3
InChIKeyRRUXSVNGAYQZMP-UHFFFAOYSA-N
XLogP1.67
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4-[(4-phenyl-1-piperazinyl)sulfonyl]phenyl ether
CID 756017
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperazine
CID 1148713
N-(2-Methoxy-phenyl)-N-(2-oxo-2-piperidin-1-yl-ethyl)-benzenesulfonamide
CID 651524
N-ethyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 722337
N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2428155
3,4-dimethoxy-N-(4-(piperidin-1-ylsulfonyl)phenyl)benzenesulfonamide
CID 663081
N-[(3,4-dimethoxyphenyl)sulfonyl]-N-(4-methoxyphenyl)glycine
CID 1123806
1-[(3,4-Dimethoxyphenyl)sulfonyl]-4-(2-methoxyphenyl)piperazine
CID 1201987
N-(3,4-Dimethylphenyl)-2-[N-(2-phenylethyl)3,4-dimethoxybenzenesulfonamido]acetamide
CID 1208429
1-(3,4-Dimethoxyphenyl)sulfonyl-4-(2,4-dimethylphenyl)piperazine
CID 1262214
2-[N-(4-Methoxyphenyl)3,4-dimethoxybenzenesulfonamido]-N-(1-phenylethyl)acetamide
CID 2860019
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2948005

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide (CID 655554) is 3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccccc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide?
The InChIKey is RRUXSVNGAYQZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-22-11-13-23(14-12-22)21(25)16-24(17-7-5-4-6-8-17)30(26,27)18-9-10-19(28-2)20(15-18)29-3/h4-10,15H,11-14,16H2,1-3H3.
What are the key properties of 3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide?
3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide has a molecular weight of 433.53 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 655554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).