(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine

C23H32N2O4S — CID 42381221

IUPAC(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C23H32N2O4S/c1-18-7-10-21(11-8-18)30(26,27)25-14-5-6-20(17-25)24(2)15-13-19-9-12-22(28-3)23(16-19)29-4/h7-12,16,20H,5-6,13-15,17H2,1-4H3/t20-/m1/s1
InChIKeyGHQNIXCSBHSDCU-HXUWFJFHSA-N
MW432.59 g/mol
LogP3.34
Rot. Bonds8

About (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine

(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine (PubChem CID 42381221) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine.

Molecular Properties

Compound Name(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine
PubChem CID42381221
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C23H32N2O4S/c1-18-7-10-21(11-8-18)30(26,27)25-14-5-6-20(17-25)24(2)15-13-19-9-12-22(28-3)23(16-19)29-4/h7-12,16,20H,5-6,13-15,17H2,1-4H3/t20-/m1/s1
InChIKeyGHQNIXCSBHSDCU-HXUWFJFHSA-N
XLogP3.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 42244156
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
1-(2-methoxy-5-methylphenyl)sulfonyl-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine
CID 45208601
1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide;3-[4-(4-methylphenyl)phenyl]propanamide
CID 142072865
6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 95894366
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
CID 51633838
N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168043
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 2968136
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 28954361
[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea
CID 95718580
ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate
CID 45222381

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine?
The IUPAC name of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine (CID 42381221) is (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine.
What is the SMILES notation for (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine?
The canonical SMILES for (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine is COc1ccc(CCN(C)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC.
What is the InChIKey of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine?
The InChIKey is GHQNIXCSBHSDCU-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-18-7-10-21(11-8-18)30(26,27)25-14-5-6-20(17-25)24(2)15-13-19-9-12-22(28-3)23(16-19)29-4/h7-12,16,20H,5-6,13-15,17H2,1-4H3/t20-/m1/s1.
What are the key properties of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine?
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine has a molecular weight of 432.59 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine is sourced from PubChem (CID 42381221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).