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

C25H32N3O3PS — CID 129121949

IUPAC(E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)NS(=O)(=O)CP
InChIInChI=1S/C25H32N3O3PS/c29-25(27-33(30,31)18-32)11-10-19-6-8-20(9-7-19)17-28-14-12-22(13-15-28)26-24-16-23(24)21-4-2-1-3-5-21/h1-11,22-24,26H,12-18,32H2,(H,27,29)/b11-10+/t23-,24+/m0/s1
InChIKeyGUMHEAZIABXUHF-CISULEIYSA-N
MW485.59 g/mol
LogP3.09
Rot. Bonds9

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

(E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide (PubChem CID 129121949) has the molecular formula C25H32N3O3PS and a molecular weight of 485.59 g/mol. Its IUPAC name is (E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide
PubChem CID129121949
Molecular FormulaC25H32N3O3PS
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC Name(E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)NS(=O)(=O)CP
InChIInChI=1S/C25H32N3O3PS/c29-25(27-33(30,31)18-32)11-10-19-6-8-20(9-7-19)17-28-14-12-22(13-15-28)26-24-16-23(24)21-4-2-1-3-5-21/h1-11,22-24,26H,12-18,32H2,(H,27,29)/b11-10+/t23-,24+/m0/s1
InChIKeyGUMHEAZIABXUHF-CISULEIYSA-N
XLogP3.09
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
CID 129098117
(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-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
CID 148741721
N-cyclopropylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide
CID 129098167
N-tert-butylsulfonyl-4-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzamide
CID 129098249
N-(1-oxo-3-phenylpropan-2-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
CID 129121740
N-[4-[2-[(1-benzylpiperidin-4-yl)amino]cyclopropyl]phenyl]benzamide
CID 71260436
(E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
CID 161083592
N-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
CID 129121769
(E)-3-(4-aminophenyl)-N-(2-phenylcyclopropyl)prop-2-enamide
CID 115343841
(E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide
CID 60616105
2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanol
CID 129279856

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide (CID 129121949) is (E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide is O=C(/C=C/c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)NS(=O)(=O)CP.
What is the InChIKey of (E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide?
The InChIKey is GUMHEAZIABXUHF-CISULEIYSA-N. The full InChI is InChI=1S/C25H32N3O3PS/c29-25(27-33(30,31)18-32)11-10-19-6-8-20(9-7-19)17-28-14-12-22(13-15-28)26-24-16-23(24)21-4-2-1-3-5-21/h1-11,22-24,26H,12-18,32H2,(H,27,29)/b11-10+/t23-,24+/m0/s1.
What are the key properties of (E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide?
(E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide has a molecular weight of 485.59 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide is sourced from PubChem (CID 129121949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).