N-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide

C20H24N2O2S — CID 7721969

IUPACN-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide
SMILESC[C@@H]1C[C@@H](C)CN(C(=NS(=O)(=O)c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C20H24N2O2S/c1-16-13-17(2)15-22(14-16)20(18-9-5-3-6-10-18)21-25(23,24)19-11-7-4-8-12-19/h3-12,16-17H,13-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyNKEGAOUJCUCSFW-IAGOWNOFSA-N
MW356.49 g/mol
LogP3.80
Rot. Bonds3

About N-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide

N-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide (PubChem CID 7721969) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide
PubChem CID7721969
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide
SMILESC[C@@H]1C[C@@H](C)CN(C(=NS(=O)(=O)c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C20H24N2O2S/c1-16-13-17(2)15-22(14-16)20(18-9-5-3-6-10-18)21-25(23,24)19-11-7-4-8-12-19/h3-12,16-17H,13-15H2,1-2H3/t16-,17-/m1/s1
InChIKeyNKEGAOUJCUCSFW-IAGOWNOFSA-N
XLogP3.80
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-(benzenesulfonyl)phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 3146246
[4-(benzenesulfonyl)phenyl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 7462212
(NE)-4-fluoro-N-[phenyl(pyrrolidin-1-yl)methylidene]benzenesulfonamide
CID 6359531
N-[(4-fluorophenyl)-piperidin-1-ylmethylidene]benzenesulfonamide
CID 4704459
(NZ)-N-[(4-fluorophenyl)-piperidin-1-ylmethylidene]benzenesulfonamide
CID 6195817
3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2331661
(NZ)-4-fluoro-N-[morpholin-4-yl(phenyl)methylidene]benzenesulfonamide
CID 6019249
3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076
4-ethoxy-N-[morpholin-4-yl(phenyl)methylidene]benzenesulfonamide
CID 2350134
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 25390858
N-[2-(benzenesulfonyl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154439

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide?
The IUPAC name of N-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide (CID 7721969) is N-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide.
What is the SMILES notation for N-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide?
The canonical SMILES for N-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide is C[C@@H]1C[C@@H](C)CN(C(=NS(=O)(=O)c2ccccc2)c2ccccc2)C1.
What is the InChIKey of N-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide?
The InChIKey is NKEGAOUJCUCSFW-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-16-13-17(2)15-22(14-16)20(18-9-5-3-6-10-18)21-25(23,24)19-11-7-4-8-12-19/h3-12,16-17H,13-15H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of N-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide?
N-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide has a molecular weight of 356.49 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]-phenylmethylidene]benzenesulfonamide is sourced from PubChem (CID 7721969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).