1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine

C18H20N2O4S — CID 55556292

IUPAC1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
SMILESCc1ccc(C2CCCN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C18H20N2O4S/c1-13-5-8-15(9-6-13)17-4-3-11-19(17)25(23,24)18-12-16(20(21)22)10-7-14(18)2/h5-10,12,17H,3-4,11H2,1-2H3
InChIKeyODQIGZTWYLMWKX-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.74
Rot. Bonds4

About 1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine

1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine (PubChem CID 55556292) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
PubChem CID55556292
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
SMILESCc1ccc(C2CCCN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C18H20N2O4S/c1-13-5-8-15(9-6-13)17-4-3-11-19(17)25(23,24)18-12-16(20(21)22)10-7-14(18)2/h5-10,12,17H,3-4,11H2,1-2H3
InChIKeyODQIGZTWYLMWKX-UHFFFAOYSA-N
XLogP3.74
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,5-dimethylphenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 50747098
(2R)-2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 51856140
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564352
(2S)-2-(4-methylphenyl)-1-(2,4,5-trimethylphenyl)sulfonylpiperidine
CID 92502946
4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride
CID 46820921
(2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane
CID 95079074
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidine
CID 25477957
2-(4-methylphenyl)-1-methylsulfonylpyrrolidine
CID 53003266
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124
[3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786144
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714788

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine (CID 55556292) is 1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine is Cc1ccc(C2CCCN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine?
The InChIKey is ODQIGZTWYLMWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-13-5-8-15(9-6-13)17-4-3-11-19(17)25(23,24)18-12-16(20(21)22)10-7-14(18)2/h5-10,12,17H,3-4,11H2,1-2H3.
What are the key properties of 1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine?
1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine has a molecular weight of 360.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine is sourced from PubChem (CID 55556292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).