3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide

C25H34N2O6S — CID 46669645

IUPAC3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCOc1ccc(CCC2CCN(C(=O)CCNS(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C25H34N2O6S/c1-31-21-8-6-19(7-9-21)4-5-20-13-16-27(17-14-20)25(28)12-15-26-34(29,30)22-10-11-23(32-2)24(18-22)33-3/h6-11,18,20,26H,4-5,12-17H2,1-3H3
InChIKeyHRXJJUJKYBKOHI-UHFFFAOYSA-N
MW490.62 g/mol
LogP3.25
Rot. Bonds11

About 3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide

3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 46669645) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID46669645
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Name3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCOc1ccc(CCC2CCN(C(=O)CCNS(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C25H34N2O6S/c1-31-21-8-6-19(7-9-21)4-5-20-13-16-27(17-14-20)25(28)12-15-26-34(29,30)22-10-11-23(32-2)24(18-22)33-3/h6-11,18,20,26H,4-5,12-17H2,1-3H3
InChIKeyHRXJJUJKYBKOHI-UHFFFAOYSA-N
XLogP3.25
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperidine
CID 55476665
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide
CID 38376490
4-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 5083215
N-ethyl-4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]benzenesulfonamide
CID 46808163
3,4-dimethoxy-N-[2-[1-(4-methylbenzoyl)piperidin-4-yl]ethyl]benzenesulfonamide
CID 53103804
3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 121140727
N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119595950
1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 55465062
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methoxy-3-methylbenzenesulfonamide
CID 110287214
3,4-dimethoxy-N-[3-oxo-3-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propyl]benzenesulfonamide
CID 56532927
3-chloro-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-methoxybenzenesulfonamide
CID 110287226
(3R)-1-[3-[(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 94830904

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 46669645) is 3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide is COc1ccc(CCC2CCN(C(=O)CCNS(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of 3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is HRXJJUJKYBKOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-31-21-8-6-19(7-9-21)4-5-20-13-16-27(17-14-20)25(28)12-15-26-34(29,30)22-10-11-23(32-2)24(18-22)33-3/h6-11,18,20,26H,4-5,12-17H2,1-3H3.
What are the key properties of 3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide?
3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 490.62 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 46669645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).