[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone

C25H31N3O5S — CID 55876388

IUPAC[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCCC2CCc2ccccc2)CC1
InChIInChI=1S/C25H31N3O5S/c1-19-9-11-23(28(30)31)18-24(19)34(32,33)26-16-13-21(14-17-26)25(29)27-15-5-8-22(27)12-10-20-6-3-2-4-7-20/h2-4,6-7,9,11,18,21-22H,5,8,10,12-17H2,1H3
InChIKeyOAFAHFBSFQFAOE-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.93
Rot. Bonds7

About [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone

[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone (PubChem CID 55876388) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
PubChem CID55876388
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCCC2CCc2ccccc2)CC1
InChIInChI=1S/C25H31N3O5S/c1-19-9-11-23(28(30)31)18-24(19)34(32,33)26-16-13-21(14-17-26)25(29)27-15-5-8-22(27)12-10-20-6-3-2-4-7-20/h2-4,6-7,9,11,18,21-22H,5,8,10,12-17H2,1H3
InChIKeyOAFAHFBSFQFAOE-UHFFFAOYSA-N
XLogP3.93
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 112767510
N-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26292172
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
CID 119401571
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 24517813
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401570
(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 45281699
N-(3-ethylphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26795902
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
[1-(benzylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 42898633
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 42907739
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone (CID 55876388) is [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCCC2CCc2ccccc2)CC1.
What is the InChIKey of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone?
The InChIKey is OAFAHFBSFQFAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-19-9-11-23(28(30)31)18-24(19)34(32,33)26-16-13-21(14-17-26)25(29)27-15-5-8-22(27)12-10-20-6-3-2-4-7-20/h2-4,6-7,9,11,18,21-22H,5,8,10,12-17H2,1H3.
What are the key properties of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone?
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone has a molecular weight of 485.61 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 55876388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).