3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide

C29H41N3O5S — CID 144516477

IUPAC3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCC/C=C(\CCCC1CCN(C(=O)CNS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1)NC
InChIInChI=1S/C29H41N3O5S/c1-5-8-24(30-2)11-6-9-22-15-17-32(18-16-22)29(33)21-31-38(34,35)26-12-7-10-23(19-26)27-14-13-25(36-3)20-28(27)37-4/h7-8,10,12-14,19-20,22,30-31H,5-6,9,11,15-18,21H2,1-4H3/b24-8+
InChIKeySXKKLUCCPYDPOY-KTZMUZOWSA-N
MW543.73 g/mol
LogP4.57
Rot. Bonds13

About 3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide

3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 144516477) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID144516477
Molecular FormulaC29H41N3O5S
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC Name3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCC/C=C(\CCCC1CCN(C(=O)CNS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1)NC
InChIInChI=1S/C29H41N3O5S/c1-5-8-24(30-2)11-6-9-22-15-17-32(18-16-22)29(33)21-31-38(34,35)26-12-7-10-23(19-26)27-14-13-25(36-3)20-28(27)37-4/h7-8,10,12-14,19-20,22,30-31H,5-6,9,11,15-18,21H2,1-4H3/b24-8+
InChIKeySXKKLUCCPYDPOY-KTZMUZOWSA-N
XLogP4.57
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-4-[1-[2-[[3-(4-propan-2-ylphenyl)phenyl]sulfonylamino]acetyl]piperidin-4-yl]butanamide
CID 145469065
N-methyl-2-[1-[2-[(3-methylphenyl)sulfonylamino]acetyl]piperidin-4-yl]sulfonylacetamide
CID 90592591
3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 46669645
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide
CID 112991875
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 89480803
3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 121140727
N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55407572
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxybenzenesulfonamide
CID 112991752
N-[(1-acetylpiperidin-4-yl)methyl]-4-methoxybenzenesulfonamide
CID 110736220
N-(2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethylsulfamoyl)benzamide
CID 24536388
N-[2-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzenesulfonamide
CID 90586620
3-amino-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115597641

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 144516477) is 3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide is CC/C=C(\CCCC1CCN(C(=O)CNS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1)NC.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is SXKKLUCCPYDPOY-KTZMUZOWSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-5-8-24(30-2)11-6-9-22-15-17-32(18-16-22)29(33)21-31-38(34,35)26-12-7-10-23(19-26)27-14-13-25(36-3)20-28(27)37-4/h7-8,10,12-14,19-20,22,30-31H,5-6,9,11,15-18,21H2,1-4H3/b24-8+.
What are the key properties of 3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 543.73 g/mol, XLogP of 4.57, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-N-[2-[4-[(E)-4-(methylamino)hept-4-enyl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 144516477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).