4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide

C22H28N2O3S — CID 26009023

IUPAC4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-4-24(20-8-6-5-7-9-20)28(26,27)21-12-10-19(11-13-21)22(25)23-15-17(2)14-18(3)16-23/h5-13,17-18H,4,14-16H2,1-3H3/t17-,18-/m1/s1
InChIKeyJVVSDXPQJRJWDO-QZTJIDSGSA-N
MW400.54 g/mol
LogP4.02
Rot. Bonds5

About 4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide

4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide (PubChem CID 26009023) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
PubChem CID26009023
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-4-24(20-8-6-5-7-9-20)28(26,27)21-12-10-19(11-13-21)22(25)23-15-17(2)14-18(3)16-23/h5-13,17-18H,4,14-16H2,1-3H3/t17-,18-/m1/s1
InChIKeyJVVSDXPQJRJWDO-QZTJIDSGSA-N
XLogP4.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dimethylpiperidine-1-carbonyl)-N-ethyl-N-phenylbenzenesulfonamide
CID 17479841
N-ethyl-N-[4-(3-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 132658407
N-ethyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 2471505
[4-(benzenesulfonyl)phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 3146246
[4-(benzenesulfonyl)phenyl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 7462212
N-ethyl-N-phenyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 31565674
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530659
N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 119577414
6-[4-[4-[ethyl(phenyl)sulfamoyl]benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 167784135
N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
CID 119577413
3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2331661
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 24818212

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide (CID 26009023) is 4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1.
What is the InChIKey of 4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide?
The InChIKey is JVVSDXPQJRJWDO-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-24(20-8-6-5-7-9-20)28(26,27)21-12-10-19(11-13-21)22(25)23-15-17(2)14-18(3)16-23/h5-13,17-18H,4,14-16H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of 4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide?
4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide has a molecular weight of 400.54 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 26009023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).