3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone

C29H35N3O4S — CID 75989180

IUPAC3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCC(c2ccccc2)N(S(=O)(=O)c2ccccc2)C1)N1CCC(C(=O)N2CC3CC3C2)CC1
InChIInChI=1S/C29H35N3O4S/c33-28(31-18-24-17-25(24)19-31)22-13-15-30(16-14-22)29(34)23-11-12-27(21-7-3-1-4-8-21)32(20-23)37(35,36)26-9-5-2-6-10-26/h1-10,22-25,27H,11-20H2
InChIKeyBRVXPMHDGCDUHS-UHFFFAOYSA-N
MW521.68 g/mol
LogP3.55
Rot. Bonds5

About 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone

3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone (PubChem CID 75989180) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone
PubChem CID75989180
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone
SMILESO=C(C1CCC(c2ccccc2)N(S(=O)(=O)c2ccccc2)C1)N1CCC(C(=O)N2CC3CC3C2)CC1
InChIInChI=1S/C29H35N3O4S/c33-28(31-18-24-17-25(24)19-31)22-13-15-30(16-14-22)29(34)23-11-12-27(21-7-3-1-4-8-21)32(20-23)37(35,36)26-9-5-2-6-10-26/h1-10,22-25,27H,11-20H2
InChIKeyBRVXPMHDGCDUHS-UHFFFAOYSA-N
XLogP3.55
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-phenylmethanone
CID 75989747
[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone
CID 67254189
prop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate
CID 67247758
[1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 75989665
[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712585
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(benzenesulfonyl)piperidin-4-yl]methanone
CID 2315531
tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 53247130
(3R,6R)-N-benzyl-6-phenyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 53245887
1-(benzenesulfonyl)-2-phenylaziridine
CID 576325
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
1-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 5033864
[4-[1-(benzenesulfonyl)piperidine-2-carbonyl]piperazin-1-yl]-cyclopentylmethanone
CID 55567553

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone (CID 75989180) is 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone is O=C(C1CCC(c2ccccc2)N(S(=O)(=O)c2ccccc2)C1)N1CCC(C(=O)N2CC3CC3C2)CC1.
What is the InChIKey of 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone?
The InChIKey is BRVXPMHDGCDUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c33-28(31-18-24-17-25(24)19-31)22-13-15-30(16-14-22)29(34)23-11-12-27(21-7-3-1-4-8-21)32(20-23)37(35,36)26-9-5-2-6-10-26/h1-10,22-25,27H,11-20H2.
What are the key properties of 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone?
3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone has a molecular weight of 521.68 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 75989180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).