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

C31H35N3O3S — CID 129098134

IUPAC(E)-N-benzylsulfonyl-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)c1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H35N3O3S/c35-31(33-38(36,37)23-25-8-3-1-4-9-25)15-14-24-10-7-11-26(20-24)22-34-18-16-28(17-19-34)32-30-21-29(30)27-12-5-2-6-13-27/h1-15,20,28-30,32H,16-19,21-23H2,(H,33,35)/b15-14+/t29-,30+/m0/s1
InChIKeyINTZIHWAWZUVST-YFNCXADXSA-N
MW529.71 g/mol
LogP4.46
Rot. Bonds10

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

(E)-N-benzylsulfonyl-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 129098134) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is (E)-N-benzylsulfonyl-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzylsulfonyl-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID129098134
Molecular FormulaC31H35N3O3S
Molecular Weight529.71 g/mol
Exact Mass529.24
IUPAC Name(E)-N-benzylsulfonyl-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)c1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H35N3O3S/c35-31(33-38(36,37)23-25-8-3-1-4-9-25)15-14-24-10-7-11-26(20-24)22-34-18-16-28(17-19-34)32-30-21-29(30)27-12-5-2-6-13-27/h1-15,20,28-30,32H,16-19,21-23H2,(H,33,35)/b15-14+/t29-,30+/m0/s1
InChIKeyINTZIHWAWZUVST-YFNCXADXSA-N
XLogP4.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.71
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US10059668, Example 30
CID 129098117
US10059668, Example 18
CID 129098121
US10059668, Example 10
CID 129098137
US10059668, Example 46
CID 129098141
US10059668, Example 27
CID 129098150
US10059668, Example 39
CID 129098156
US10059668, Example 29
CID 129098157
US10059668, Example 25
CID 129098159
US10059668, Example 56
CID 129098161
US10059668, Example 50
CID 129098162
US10059668, Example 31
CID 129098168
US10059668, Example 47
CID 129098169

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzylsulfonyl-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-benzylsulfonyl-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide (CID 129098134) is (E)-N-benzylsulfonyl-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzylsulfonyl-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzylsulfonyl-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide is O=C(/C=C/c1cccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)c1)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (E)-N-benzylsulfonyl-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is INTZIHWAWZUVST-YFNCXADXSA-N. The full InChI is InChI=1S/C31H35N3O3S/c35-31(33-38(36,37)23-25-8-3-1-4-9-25)15-14-24-10-7-11-26(20-24)22-34-18-16-28(17-19-34)32-30-21-29(30)27-12-5-2-6-13-27/h1-15,20,28-30,32H,16-19,21-23H2,(H,33,35)/b15-14+/t29-,30+/m0/s1.
What are the key properties of (E)-N-benzylsulfonyl-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
(E)-N-benzylsulfonyl-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 529.71 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzylsulfonyl-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 129098134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).