2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide

C28H32N4O3S — CID 175362384

IUPAC2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCC(CNC3CC3c3ccccc3)CC2)cc1-c1ccccc1N
InChIInChI=1S/C28H32N4O3S/c29-26-9-5-4-8-22(26)25-16-21(10-11-23(25)28(30)33)36(34,35)32-14-12-19(13-15-32)18-31-27-17-24(27)20-6-2-1-3-7-20/h1-11,16,19,24,27,31H,12-15,17-18,29H2,(H2,30,33)
InChIKeyXKIMETTVRNEPJD-UHFFFAOYSA-N
MW504.66 g/mol
LogP3.58
Rot. Bonds8

About 2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide

2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide (PubChem CID 175362384) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide
PubChem CID175362384
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCC(CNC3CC3c3ccccc3)CC2)cc1-c1ccccc1N
InChIInChI=1S/C28H32N4O3S/c29-26-9-5-4-8-22(26)25-16-21(10-11-23(25)28(30)33)36(34,35)32-14-12-19(13-15-32)18-31-27-17-24(27)20-6-2-1-3-7-20/h1-11,16,19,24,27,31H,12-15,17-18,29H2,(H2,30,33)
InChIKeyXKIMETTVRNEPJD-UHFFFAOYSA-N
XLogP3.58
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 175752354
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
5-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-2-methylbenzamide
CID 119987776
tert-butyl 4-[[[(2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 138722566
tert-butyl 4-[[[(1S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 70810888
2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
CID 118292422
N-[2-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethylsulfamoylmethyl]benzamide
CID 174937674
2-[1-(3-carbamoyl-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetic acid
CID 146024578
3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylic acid
CID 139450713
(E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride
CID 129098226
2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride
CID 86729921
N-hydroxy-4-[3-oxo-3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]prop-1-enyl]benzamide
CID 155143234

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of 2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide (CID 175362384) is 2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for 2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide is NC(=O)c1ccc(S(=O)(=O)N2CCC(CNC3CC3c3ccccc3)CC2)cc1-c1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide?
The InChIKey is XKIMETTVRNEPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c29-26-9-5-4-8-22(26)25-16-21(10-11-23(25)28(30)33)36(34,35)32-14-12-19(13-15-32)18-31-27-17-24(27)20-6-2-1-3-7-20/h1-11,16,19,24,27,31H,12-15,17-18,29H2,(H2,30,33).
What are the key properties of 2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide?
2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide has a molecular weight of 504.66 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 175362384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).