prop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate

C27H33N3O5S — CID 67247758

IUPACprop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate
SMILESC=CCOC(=O)NC1CCN(C(=O)C2CCC(c3ccccc3)N(S(=O)(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C27H33N3O5S/c1-2-19-35-27(32)28-23-15-17-29(18-16-23)26(31)22-13-14-25(21-9-5-3-6-10-21)30(20-22)36(33,34)24-11-7-4-8-12-24/h2-12,22-23,25H,1,13-20H2,(H,28,32)
InChIKeyNQOYAQVBYYCUOS-UHFFFAOYSA-N
MW511.64 g/mol
LogP3.73
Rot. Bonds7

About prop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate

prop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate (PubChem CID 67247758) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is prop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate
PubChem CID67247758
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC Nameprop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate
SMILESC=CCOC(=O)NC1CCN(C(=O)C2CCC(c3ccccc3)N(S(=O)(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C27H33N3O5S/c1-2-19-35-27(32)28-23-15-17-29(18-16-23)26(31)22-13-14-25(21-9-5-3-6-10-21)30(20-22)36(33,34)24-11-7-4-8-12-24/h2-12,22-23,25H,1,13-20H2,(H,28,32)
InChIKeyNQOYAQVBYYCUOS-UHFFFAOYSA-N
XLogP3.73
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-phenylmethanone
CID 75989747
3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone
CID 75989180
[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]-(3,3-difluoroazetidin-1-yl)methanone
CID 67254189
[1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 75989665
(3R,6R)-N-benzyl-6-phenyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 53245887
1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-6-phenylpiperidine-3-carboxamide
CID 67246912
tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 53247130
phenyl N-[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamate
CID 60725156
prop-2-enyl N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]carbamate
CID 108566004
tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate
CID 53246721
prop-2-enyl N-[1-[2-(2-ethoxyphenoxy)acetyl]piperidin-4-yl]carbamate
CID 108564964
1-(benzenesulfonyl)-2-phenylaziridine
CID 576325

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate?
The IUPAC name of prop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate (CID 67247758) is prop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate is C=CCOC(=O)NC1CCN(C(=O)C2CCC(c3ccccc3)N(S(=O)(=O)c3ccccc3)C2)CC1.
What is the InChIKey of prop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate?
The InChIKey is NQOYAQVBYYCUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-2-19-35-27(32)28-23-15-17-29(18-16-23)26(31)22-13-14-25(21-9-5-3-6-10-21)30(20-22)36(33,34)24-11-7-4-8-12-24/h2-12,22-23,25H,1,13-20H2,(H,28,32).
What are the key properties of prop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate?
prop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 511.64 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67247758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).