(E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide

C32H36N2O3S — CID 148741721

IUPAC(E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CN2CCC(C[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C32H36N2O3S/c35-32(33-38(36,37)24-28-7-3-1-4-8-28)16-15-25-11-13-27(14-12-25)23-34-19-17-26(18-20-34)21-30-22-31(30)29-9-5-2-6-10-29/h1-16,26,30-31H,17-24H2,(H,33,35)/b16-15+/t30-,31+/m1/s1
InChIKeyOCYYGLJLQLBTPJ-IMJUGJMKSA-N
MW528.72 g/mol
LogP5.75
Rot. Bonds10

About (E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide

(E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 148741721) has the molecular formula C32H36N2O3S and a molecular weight of 528.72 g/mol. Its IUPAC name is (E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID148741721
Molecular FormulaC32H36N2O3S
Molecular Weight528.72 g/mol
Exact Mass528.24
IUPAC Name(E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(CN2CCC(C[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C32H36N2O3S/c35-32(33-38(36,37)24-28-7-3-1-4-8-28)16-15-25-11-13-27(14-12-25)23-34-19-17-26(18-20-34)21-30-22-31(30)29-9-5-2-6-10-29/h1-16,26,30-31H,17-24H2,(H,33,35)/b16-15+/t30-,31+/m1/s1
InChIKeyOCYYGLJLQLBTPJ-IMJUGJMKSA-N
XLogP5.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
CID 161083592
1-benzyl-4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidine
CID 173472767
(E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide
CID 129121949
(E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride
CID 129098226
(E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide
CID 60616105
(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 175172599
(E)-3-[4-[(E)-3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756555
3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 91415753
1-benzyl-4-(benzylsulfonylmethyl)piperidine
CID 18919882
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 56983782
(E)-3-[6-[(1-benzylpiperidin-4-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 86603772
(E)-3-phenyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8544564

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide (CID 148741721) is (E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(CN2CCC(C[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is OCYYGLJLQLBTPJ-IMJUGJMKSA-N. The full InChI is InChI=1S/C32H36N2O3S/c35-32(33-38(36,37)24-28-7-3-1-4-8-28)16-15-25-11-13-27(14-12-25)23-34-19-17-26(18-20-34)21-30-22-31(30)29-9-5-2-6-10-29/h1-16,26,30-31H,17-24H2,(H,33,35)/b16-15+/t30-,31+/m1/s1.
What are the key properties of (E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
(E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 528.72 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 148741721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).