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

C30H33N3O3S — CID 129098137

IUPAC(E)-N-(benzenesulfonyl)-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)c1ccccc1
InChIInChI=1S/C30H33N3O3S/c34-30(32-37(35,36)27-12-5-2-6-13-27)15-14-23-8-7-9-24(20-23)22-33-18-16-26(17-19-33)31-29-21-28(29)25-10-3-1-4-11-25/h1-15,20,26,28-29,31H,16-19,21-22H2,(H,32,34)/b15-14+/t28-,29+/m0/s1
InChIKeyWOZKHDCQLVVJJN-AGWBDAMLSA-N
MW515.68 g/mol
LogP4.32
Rot. Bonds9

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

(E)-N-(benzenesulfonyl)-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 129098137) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is (E)-N-(benzenesulfonyl)-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzenesulfonyl)-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID129098137
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC Name(E)-N-(benzenesulfonyl)-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)c1ccccc1
InChIInChI=1S/C30H33N3O3S/c34-30(32-37(35,36)27-12-5-2-6-13-27)15-14-23-8-7-9-24(20-23)22-33-18-16-26(17-19-33)31-29-21-28(29)25-10-3-1-4-11-25/h1-15,20,26,28-29,31H,16-19,21-22H2,(H,32,34)/b15-14+/t28-,29+/m0/s1
InChIKeyWOZKHDCQLVVJJN-AGWBDAMLSA-N
XLogP4.32
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 16242636
N-benzyl-4-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]benzenesulfonamide
CID 44523667
1-[1-[4-[Benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-3-benzyl-urea
CID 478440
Benzenesulfonamide, N-methyl-N-[2-phenyl-4-[4-[[[[(1R)-1-phenylethyl]amino]carbonyl]propylamino]-1-piperidinyl]butyl]-
CID 478446
Benzenesulfonamide, N-methyl-N-[2-phenyl-4-[4-[[[[(1S)-1-phenylethyl]amino]carbonyl]propylamino]-1-piperidinyl]butyl]-
CID 478447
N-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71461964
3-(4-benzhydrylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 162645299
US10059668, Example 33
CID 129098199
US10059668, Example 18
CID 129098121
US10059668, Example 11
CID 129098134
US10059668, Example 27
CID 129098150
US10059668, Example 32
CID 129098153

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzenesulfonyl)-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(benzenesulfonyl)-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide (CID 129098137) is (E)-N-(benzenesulfonyl)-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(benzenesulfonyl)-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(benzenesulfonyl)-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)c1ccccc1.
What is the InChIKey of (E)-N-(benzenesulfonyl)-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is WOZKHDCQLVVJJN-AGWBDAMLSA-N. The full InChI is InChI=1S/C30H33N3O3S/c34-30(32-37(35,36)27-12-5-2-6-13-27)15-14-23-8-7-9-24(20-23)22-33-18-16-26(17-19-33)31-29-21-28(29)25-10-3-1-4-11-25/h1-15,20,26,28-29,31H,16-19,21-22H2,(H,32,34)/b15-14+/t28-,29+/m0/s1.
What are the key properties of (E)-N-(benzenesulfonyl)-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide?
(E)-N-(benzenesulfonyl)-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 515.68 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzenesulfonyl)-3-[3-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 129098137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).