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

C27H35N3O3S — CID 129098162

IUPAC(E)-N-ethylsulfonyl-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESCCS(=O)(=O)NC(=O)/C=C/c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C27H35N3O3S/c1-2-34(32,33)29-27(31)13-12-21-8-10-23(11-9-21)20-30-16-14-22(15-17-30)19-28-26-18-25(26)24-6-4-3-5-7-24/h3-13,22,25-26,28H,2,14-20H2,1H3,(H,29,31)/b13-12+/t25-,26+/m0/s1
InChIKeyRBGJGHPJQUQJPT-BKDIPMTESA-N
MW481.66 g/mol
LogP3.52
Rot. Bonds10

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

(E)-N-ethylsulfonyl-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 129098162) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is (E)-N-ethylsulfonyl-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-ethylsulfonyl-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID129098162
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name(E)-N-ethylsulfonyl-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESCCS(=O)(=O)NC(=O)/C=C/c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C27H35N3O3S/c1-2-34(32,33)29-27(31)13-12-21-8-10-23(11-9-21)20-30-16-14-22(15-17-30)19-28-26-18-25(26)24-6-4-3-5-7-24/h3-13,22,25-26,28H,2,14-20H2,1H3,(H,29,31)/b13-12+/t25-,26+/m0/s1
InChIKeyRBGJGHPJQUQJPT-BKDIPMTESA-N
XLogP3.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-[[4-[4-[[benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]phenyl]methyl]acetamide
CID 71622672
(1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide
CID 168875571
US10059668, Example 30
CID 129098117
US10059668, Example 55
CID 129098118
US10059668, Example 18
CID 129098121
US10059668, Example 11
CID 129098134
US10059668, Example 10
CID 129098137
US10059668, Example 26
CID 129098138
US10059668, Example 46
CID 129098141
US10059668, Example 32
CID 129098153
US10059668, Example 39
CID 129098156
US10059668, Example 29
CID 129098157

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethylsulfonyl-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-ethylsulfonyl-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide (CID 129098162) is (E)-N-ethylsulfonyl-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-ethylsulfonyl-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-ethylsulfonyl-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide is CCS(=O)(=O)NC(=O)/C=C/c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of (E)-N-ethylsulfonyl-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is RBGJGHPJQUQJPT-BKDIPMTESA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-2-34(32,33)29-27(31)13-12-21-8-10-23(11-9-21)20-30-16-14-22(15-17-30)19-28-26-18-25(26)24-6-4-3-5-7-24/h3-13,22,25-26,28H,2,14-20H2,1H3,(H,29,31)/b13-12+/t25-,26+/m0/s1.
What are the key properties of (E)-N-ethylsulfonyl-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
(E)-N-ethylsulfonyl-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 481.66 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethylsulfonyl-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 129098162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).