3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

C28H32N2O4S — CID 46669783

IUPAC3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc(CCC2CCN(C(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C28H32N2O4S/c1-29(25-8-4-3-5-9-25)35(32,33)27-10-6-7-24(21-27)28(31)30-19-17-23(18-20-30)12-11-22-13-15-26(34-2)16-14-22/h3-10,13-16,21,23H,11-12,17-20H2,1-2H3
InChIKeyNBNCZVBGJRQHSJ-UHFFFAOYSA-N
MW492.64 g/mol
LogP5.01
Rot. Bonds8

About 3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 46669783) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is 3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
PubChem CID46669783
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc(CCC2CCN(C(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C28H32N2O4S/c1-29(25-8-4-3-5-9-25)35(32,33)27-10-6-7-24(21-27)28(31)30-19-17-23(18-20-30)12-11-22-13-15-26(34-2)16-14-22/h3-10,13-16,21,23H,11-12,17-20H2,1-2H3
InChIKeyNBNCZVBGJRQHSJ-UHFFFAOYSA-N
XLogP5.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 55902036
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55334117
3-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 55517416
3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 55905416
N-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 2597934
3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2331661
3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2336771
3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 40854673
3-(benzamidocarbamoyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 2572195
N-ethyl-4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]benzenesulfonamide
CID 46808163
3-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 26911133
N-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55330146

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (CID 46669783) is 3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is COc1ccc(CCC2CCN(C(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2)cc1.
What is the InChIKey of 3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is NBNCZVBGJRQHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-29(25-8-4-3-5-9-25)35(32,33)27-10-6-7-24(21-27)28(31)30-19-17-23(18-20-30)12-11-22-13-15-26(34-2)16-14-22/h3-10,13-16,21,23H,11-12,17-20H2,1-2H3.
What are the key properties of 3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 492.64 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 46669783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).