N-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide

C25H31N3O3S — CID 129098156

IUPACN-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C25H31N3O3S/c29-25(27-32(30,31)22-10-11-22)20-8-6-18(7-9-20)17-28-14-12-21(13-15-28)26-24-16-23(24)19-4-2-1-3-5-19/h1-9,21-24,26H,10-17H2,(H,27,29)/t23-,24+/m0/s1
InChIKeyYXFROXYZHANMDB-BJKOFHAPSA-N
MW453.61 g/mol
LogP3.02
Rot. Bonds8

About N-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide

N-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 129098156) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID129098156
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC NameN-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C25H31N3O3S/c29-25(27-32(30,31)22-10-11-22)20-8-6-18(7-9-20)17-28-14-12-21(13-15-28)26-24-16-23(24)19-4-2-1-3-5-19/h1-9,21-24,26H,10-17H2,(H,27,29)/t23-,24+/m0/s1
InChIKeyYXFROXYZHANMDB-BJKOFHAPSA-N
XLogP3.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-{4-[(2R)-2-fluoro-1-(propane-2-sulfonamido)propan-2-yl]phenyl}-N-methylbenzamide
CID 9952446
4-[4-[[Benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide
CID 86302482
N-hydroxy-4-[[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
CID 162674105
1-(4-Biphenylylcarbonyl)-4-(ethylsulfonyl)piperazine
CID 1151587
(4-Phenylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 1151712
4-Methyl-N-[1-(4-methylbenzenesulfonyl)piperidin-4-YL]benzamide
CID 3218782
N-[2-[cyclohexyl(methyl)sulfamoyl]ethyl]benzamide
CID 7423200
N-({1-[3-(methylthio)propanoyl]piperidin-3-yl}methyl)biphenyl-4-carboxamide
CID 16191809
N-(1-([1,1'-Biphenyl]-4-yl)ethyl)-4-((methylsulfonyl)methyl)benzamide
CID 16284554
N-[2-[(2-methylcyclohexyl)sulfamoyl]ethyl]benzamide
CID 16800150
4-[[(4-butan-2-ylphenyl)sulfonyl-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 24679157
3-(4-methylpiperazin-1-yl)sulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 24687653

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of N-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (CID 129098156) is N-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for N-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is O=C(NS(=O)(=O)C1CC1)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of N-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is YXFROXYZHANMDB-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H31N3O3S/c29-25(27-32(30,31)22-10-11-22)20-8-6-18(7-9-20)17-28-14-12-21(13-15-28)26-24-16-23(24)19-4-2-1-3-5-19/h1-9,21-24,26H,10-17H2,(H,27,29)/t23-,24+/m0/s1.
What are the key properties of N-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
N-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 453.61 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 129098156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).