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

C21H33N3O5S — CID 645298

IUPACN-cyclohexyl-3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)C2CCCCC2)cc1OC
InChIInChI=1S/C21H33N3O5S/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/h9-10,15,17H,4-8,11-14,16H2,1-3H3
InChIKeyCEUAMVKLZKXPTC-UHFFFAOYSA-N
MW439.58 g/mol
LogP1.80
Rot. Bonds7

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

N-cyclohexyl-3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 645298) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-cyclohexyl-3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID645298
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC NameN-cyclohexyl-3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)C2CCCCC2)cc1OC
InChIInChI=1S/C21H33N3O5S/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/h9-10,15,17H,4-8,11-14,16H2,1-3H3
InChIKeyCEUAMVKLZKXPTC-UHFFFAOYSA-N
XLogP1.80
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-Azepan-1-yl-2-oxo-ethyl)-4-methoxy-N-methyl-benzenesulfonamide
CID 893362
3,4-Dimethoxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)-benzenesulfonamide
CID 969641
N~1~-cyclopropyl-N~2~-[(3,4-dimethoxyphenyl)sulfonyl]-N~2~-methylglycinamide
CID 969683
2-[4-(3,4-Dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone
CID 3457818
1-Ethyl-4-((4-(2-methoxyphenoxy)phenyl)sulfonyl)piperazine
CID 1190535
Acetamide, 2-[(3,4-dimethoxybenzenesulfonyl)(methyl)amino]-N-phenethyl-
CID 3511426
N-(2-Azepan-1-yl-2-oxo-ethyl)-3,4-dimethoxy-N-methyl-benzenesulfonamide
CID 1085404
1-(2,6-Difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one
CID 25243734
4-(2,6-Difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one
CID 25243737
1-[1-(3,4-Dimethoxyphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 146628301
N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1088329
N-cyclohexyl-4-[(3,4-dimethoxyphenyl)sulfonyl]-1-piperazinecarboxamide
CID 1247264

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N-cyclohexyl-3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide (CID 645298) is N-cyclohexyl-3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N-cyclohexyl-3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)C2CCCCC2)cc1OC.
What is the InChIKey of N-cyclohexyl-3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is CEUAMVKLZKXPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S/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/h9-10,15,17H,4-8,11-14,16H2,1-3H3.
What are the key properties of N-cyclohexyl-3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
N-cyclohexyl-3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 439.58 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 645298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).