[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C22H31N3O5S — CID 40804779

IUPAC[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1
InChIInChI=1S/C22H31N3O5S/c1-21(2)12-18-13-22(3,14-21)15-24(18)20(26)16-7-9-23(10-8-16)31(29,30)19-6-4-5-17(11-19)25(27)28/h4-6,11,16,18H,7-10,12-15H2,1-3H3/t18-,22-/m0/s1
InChIKeyPZBNVZGBFNOKDU-AVRDEDQJSA-N
MW449.57 g/mol
LogP3.42
Rot. Bonds4

About [1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 40804779) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is [1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID40804779
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1
InChIInChI=1S/C22H31N3O5S/c1-21(2)12-18-13-22(3,14-21)15-24(18)20(26)16-7-9-23(10-8-16)31(29,30)19-6-4-5-17(11-19)25(27)28/h4-6,11,16,18H,7-10,12-15H2,1-3H3/t18-,22-/m0/s1
InChIKeyPZBNVZGBFNOKDU-AVRDEDQJSA-N
XLogP3.42
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 6973310
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 6973311
[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 1190364
[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 51017316
morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 40822915
(3,5-dinitrophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98446036
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 40804779) is [1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)C2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1.
What is the InChIKey of [1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is PZBNVZGBFNOKDU-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-21(2)12-18-13-22(3,14-21)15-24(18)20(26)16-7-9-23(10-8-16)31(29,30)19-6-4-5-17(11-19)25(27)28/h4-6,11,16,18H,7-10,12-15H2,1-3H3/t18-,22-/m0/s1.
What are the key properties of [1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 449.57 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 40804779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).