3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

C22H31N3O3S — CID 23327861

IUPAC3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)c1cccc(S(=O)(=O)N3CCCCC3)c1)C2
InChIInChI=1S/C22H31N3O3S/c1-21(2)17-10-11-22(21,3)19(15-17)23-24-20(26)16-8-7-9-18(14-16)29(27,28)25-12-5-4-6-13-25/h7-9,14,17H,4-6,10-13,15H2,1-3H3,(H,24,26)/b23-19+/t17-,22-/m1/s1
InChIKeyIKUHEWJGHHYIKC-PBFGORFZSA-N
MW417.58 g/mol
LogP3.79
Rot. Bonds4

About 3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (PubChem CID 23327861) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.

Molecular Properties

Compound Name3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
PubChem CID23327861
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)c1cccc(S(=O)(=O)N3CCCCC3)c1)C2
InChIInChI=1S/C22H31N3O3S/c1-21(2)17-10-11-22(21,3)19(15-17)23-24-20(26)16-8-7-9-18(14-16)29(27,28)25-12-5-4-6-13-25/h7-9,14,17H,4-6,10-13,15H2,1-3H3,(H,24,26)/b23-19+/t17-,22-/m1/s1
InChIKeyIKUHEWJGHHYIKC-PBFGORFZSA-N
XLogP3.79
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327886
3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide
CID 3451830
[2-oxo-2-[2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(ethylsulfamoyl)benzoate
CID 71954156
N-[1-(4-fluorophenyl)ethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3295556
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135775289
N-[(2-oxoacenaphthylen-1-ylidene)amino]-3-piperidin-1-ylsulfonylbenzamide
CID 2527054
N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 11936702
1-[(3-piperidin-1-ylsulfonylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 17418883
N-[[(2R,6R)-2,6-dimethylcyclohexylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
CID 9061003
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
CID 39442346
N-(benzylideneamino)-3-piperidin-1-ylsulfonylbenzamide
CID 2589458
N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5099990

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The IUPAC name of 3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (CID 23327861) is 3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.
What is the SMILES notation for 3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The canonical SMILES for 3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is CC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)c1cccc(S(=O)(=O)N3CCCCC3)c1)C2.
What is the InChIKey of 3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The InChIKey is IKUHEWJGHHYIKC-PBFGORFZSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-21(2)17-10-11-22(21,3)19(15-17)23-24-20(26)16-8-7-9-18(14-16)29(27,28)25-12-5-4-6-13-25/h7-9,14,17H,4-6,10-13,15H2,1-3H3,(H,24,26)/b23-19+/t17-,22-/m1/s1.
What are the key properties of 3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide has a molecular weight of 417.58 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is sourced from PubChem (CID 23327861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).