2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone

C34H36N2O3S — CID 102458993

IUPAC2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](N(Cc3ccccc3)Cc3ccccc3)[C@@H]2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H36N2O3S/c1-27-19-21-31(22-20-27)40(38,39)36-23-11-18-32(33(36)24-34(37)30-16-9-4-10-17-30)35(25-28-12-5-2-6-13-28)26-29-14-7-3-8-15-29/h2-10,12-17,19-22,32-33H,11,18,23-26H2,1H3/t32-,33-/m0/s1
InChIKeyYQMWIOSRMINIRW-LQJZCPKCSA-N
MW552.74 g/mol
LogP6.49
Rot. Bonds10

About 2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone

2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone (PubChem CID 102458993) has the molecular formula C34H36N2O3S and a molecular weight of 552.74 g/mol. Its IUPAC name is 2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone
PubChem CID102458993
Molecular FormulaC34H36N2O3S
Molecular Weight552.74 g/mol
Exact Mass552.24
IUPAC Name2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](N(Cc3ccccc3)Cc3ccccc3)[C@@H]2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H36N2O3S/c1-27-19-21-31(22-20-27)40(38,39)36-23-11-18-32(33(36)24-34(37)30-16-9-4-10-17-30)35(25-28-12-5-2-6-13-28)26-29-14-7-3-8-15-29/h2-10,12-17,19-22,32-33H,11,18,23-26H2,1H3/t32-,33-/m0/s1
InChIKeyYQMWIOSRMINIRW-LQJZCPKCSA-N
XLogP6.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea
CID 146860428
ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 10817369
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
N,N-diethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 15318368
N-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 165340323
(R)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethanol
CID 11659970
N-benzyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 43995446
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine-3-carboxamide
CID 132918406
3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11989897
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone (CID 102458993) is 2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone is Cc1ccc(S(=O)(=O)N2CCC[C@H](N(Cc3ccccc3)Cc3ccccc3)[C@@H]2CC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone?
The InChIKey is YQMWIOSRMINIRW-LQJZCPKCSA-N. The full InChI is InChI=1S/C34H36N2O3S/c1-27-19-21-31(22-20-27)40(38,39)36-23-11-18-32(33(36)24-34(37)30-16-9-4-10-17-30)35(25-28-12-5-2-6-13-28)26-29-14-7-3-8-15-29/h2-10,12-17,19-22,32-33H,11,18,23-26H2,1H3/t32-,33-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone?
2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone has a molecular weight of 552.74 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone is sourced from PubChem (CID 102458993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).