4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine

C24H32N2O4S — CID 156698192

IUPAC4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine
SMILESCCC1(CC)CC(c2ccc(C(C)(C)C)cc2)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H32N2O4S/c1-6-24(7-2)16-19(18-8-10-20(11-9-18)23(3,4)5)17-25(24)31(29,30)22-14-12-21(13-15-22)26(27)28/h8-15,19H,6-7,16-17H2,1-5H3
InChIKeyONHFKMVOVVUNRI-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.63
Rot. Bonds6

About 4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine

4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine (PubChem CID 156698192) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine
PubChem CID156698192
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine
SMILESCCC1(CC)CC(c2ccc(C(C)(C)C)cc2)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H32N2O4S/c1-6-24(7-2)16-19(18-8-10-20(11-9-18)23(3,4)5)17-25(24)31(29,30)22-14-12-21(13-15-22)26(27)28/h8-15,19H,6-7,16-17H2,1-5H3
InChIKeyONHFKMVOVVUNRI-UHFFFAOYSA-N
XLogP5.63
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.63
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-(benzenesulfonyl)-2,2-diethyl-4-phenylpyrrolidine
CID 156698182
2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine
CID 156698197
1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane
CID 122222398
1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine
CID 23648666
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 102155324
(2S)-3-(4-ethylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 7014423
3-(4-ethylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 3616314
3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 132966939
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
5-[4-(1,1-difluoroethyl)phenyl]-3-methyl-1-(4-nitrophenoxy)carbonylpiperidine-3-carboxylic acid
CID 90983652

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine?
The IUPAC name of 4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine (CID 156698192) is 4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine?
The canonical SMILES for 4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine is CCC1(CC)CC(c2ccc(C(C)(C)C)cc2)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine?
The InChIKey is ONHFKMVOVVUNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-6-24(7-2)16-19(18-8-10-20(11-9-18)23(3,4)5)17-25(24)31(29,30)22-14-12-21(13-15-22)26(27)28/h8-15,19H,6-7,16-17H2,1-5H3.
What are the key properties of 4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine?
4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine has a molecular weight of 444.60 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 156698192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).