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

C31H37Cl2N3O3S — CID 129098226

IUPAC(E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H35N3O3S.2ClH/c35-31(33-38(36,37)28-9-5-2-6-10-28)16-15-24-11-13-26(14-12-24)23-34-19-17-25(18-20-34)22-32-30-21-29(30)27-7-3-1-4-8-27;;/h1-16,25,29-30,32H,17-23H2,(H,33,35);2*1H/b16-15+;;/t29-,30+;;/m0../s1
InChIKeyLWIZDFAOQUQEGB-NTUCPTCHSA-N
MW602.63 g/mol
LogP5.41
Rot. Bonds10

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

(E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride (PubChem CID 129098226) has the molecular formula C31H37Cl2N3O3S and a molecular weight of 602.63 g/mol. Its IUPAC name is (E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride
PubChem CID129098226
Molecular FormulaC31H37Cl2N3O3S
Molecular Weight602.63 g/mol
Exact Mass601.19
IUPAC Name(E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H35N3O3S.2ClH/c35-31(33-38(36,37)28-9-5-2-6-10-28)16-15-24-11-13-26(14-12-24)23-34-19-17-25(18-20-34)22-32-30-21-29(30)27-7-3-1-4-8-27;;/h1-16,25,29-30,32H,17-23H2,(H,33,35);2*1H/b16-15+;;/t29-,30+;;/m0../s1
InChIKeyLWIZDFAOQUQEGB-NTUCPTCHSA-N
XLogP5.41
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 55.41
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

(E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide
CID 129121949
(E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
CID 148741721
(E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
CID 161083592
4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 66571592
N-hydroxy-4-[3-oxo-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]prop-1-enyl]benzamide
CID 155143234
3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 66571126
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
(E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide
CID 60616105
N-hydroxy-4-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide
CID 162640822
N-(1-benzylpiperidin-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118304068
N-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide
CID 129279789
(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 175172599

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride (CID 129098226) is (E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride is Cl.Cl.O=C(/C=C/c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride?
The InChIKey is LWIZDFAOQUQEGB-NTUCPTCHSA-N. The full InChI is InChI=1S/C31H35N3O3S.2ClH/c35-31(33-38(36,37)28-9-5-2-6-10-28)16-15-24-11-13-26(14-12-24)23-34-19-17-25(18-20-34)22-32-30-21-29(30)27-7-3-1-4-8-27;;/h1-16,25,29-30,32H,17-23H2,(H,33,35);2*1H/b16-15+;;/t29-,30+;;/m0../s1.
What are the key properties of (E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride?
(E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride has a molecular weight of 602.63 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 129098226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).