4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide

C29H41N3O6S — CID 5323341

IUPAC4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide
SMILESCOc1ccc(CN2CCN(C(=O)C3CCC(CNS(=O)(=O)c4ccc(C)cc4)CC3)CC2)c(OC)c1OC
InChIInChI=1S/C29H41N3O6S/c1-21-5-12-25(13-6-21)39(34,35)30-19-22-7-9-23(10-8-22)29(33)32-17-15-31(16-18-32)20-24-11-14-26(36-2)28(38-4)27(24)37-3/h5-6,11-14,22-23,30H,7-10,15-20H2,1-4H3
InChIKeyZBUFFWHKOXVJHW-UHFFFAOYSA-N
MW559.73 g/mol
LogP3.45
Rot. Bonds10

About 4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide

4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide (PubChem CID 5323341) has the molecular formula C29H41N3O6S and a molecular weight of 559.73 g/mol. Its IUPAC name is 4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide
PubChem CID5323341
Molecular FormulaC29H41N3O6S
Molecular Weight559.73 g/mol
Exact Mass559.27
IUPAC Name4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide
SMILESCOc1ccc(CN2CCN(C(=O)C3CCC(CNS(=O)(=O)c4ccc(C)cc4)CC3)CC2)c(OC)c1OC
InChIInChI=1S/C29H41N3O6S/c1-21-5-12-25(13-6-21)39(34,35)30-19-22-7-9-23(10-8-22)29(33)32-17-15-31(16-18-32)20-24-11-14-26(36-2)28(38-4)27(24)37-3/h5-6,11-14,22-23,30H,7-10,15-20H2,1-4H3
InChIKeyZBUFFWHKOXVJHW-UHFFFAOYSA-N
XLogP3.45
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.73
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide with MolForge

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Related Compounds

[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1151649
N-(diaminomethylidene)-3-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
CID 54581498
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 2454780
N-[(4-sulfamoylphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2684671
4-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-oxopropyl}-N-isobutylbenzenesulfonamide
CID 2951536
1-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 2999828
1-(4-Fluorobenzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 16024640
N-[(4-{[4-(2,3,4-trimethoxybenzyl)piperazin-1-yl]carbonyl}cyclohexyl)methyl]benzenesulfonamide
CID 16195571
N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 24816569
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 24982448
N-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
CID 54581503
1-(phenylsulfonyl)-N-(3,4,5-trimethoxybenzyl)prolinamide
CID 2973401

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide (CID 5323341) is 4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide is COc1ccc(CN2CCN(C(=O)C3CCC(CNS(=O)(=O)c4ccc(C)cc4)CC3)CC2)c(OC)c1OC.
What is the InChIKey of 4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is ZBUFFWHKOXVJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O6S/c1-21-5-12-25(13-6-21)39(34,35)30-19-22-7-9-23(10-8-22)29(33)32-17-15-31(16-18-32)20-24-11-14-26(36-2)28(38-4)27(24)37-3/h5-6,11-14,22-23,30H,7-10,15-20H2,1-4H3.
What are the key properties of 4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide?
4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide has a molecular weight of 559.73 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 5323341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).