2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine

C17H16ClFN2O4S — CID 150065547

IUPAC2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine
SMILESCS(=O)(=O)c1ccc(N2CCCC2c2ccc(Cl)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C17H16ClFN2O4S/c1-26(24,25)17-7-5-12(10-14(17)19)20-8-2-3-15(20)11-4-6-13(18)16(9-11)21(22)23/h4-7,9-10,15H,2-3,8H2,1H3
InChIKeyDOEWLOGLUHHKGF-UHFFFAOYSA-N
MW398.84 g/mol
LogP4.13
Rot. Bonds4

About 2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine

2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine (PubChem CID 150065547) has the molecular formula C17H16ClFN2O4S and a molecular weight of 398.84 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine
PubChem CID150065547
Molecular FormulaC17H16ClFN2O4S
Molecular Weight398.84 g/mol
Exact Mass398.05
IUPAC Name2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine
SMILESCS(=O)(=O)c1ccc(N2CCCC2c2ccc(Cl)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C17H16ClFN2O4S/c1-26(24,25)17-7-5-12(10-14(17)19)20-8-2-3-15(20)11-4-6-13(18)16(9-11)21(22)23/h4-7,9-10,15H,2-3,8H2,1H3
InChIKeyDOEWLOGLUHHKGF-UHFFFAOYSA-N
XLogP4.13
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 54.13
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'}

Analyze 2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401264
(2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine
CID 87083229
(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine
CID 87082924
1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401505
1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine
CID 123325148
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine
CID 126658316
2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
CID 133404891
2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-2-yl]pyridine
CID 88920152
1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-3,5-dimethylpiperidine
CID 87082694
1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine
CID 87082807
6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane
CID 123508131

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine (CID 150065547) is 2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine is CS(=O)(=O)c1ccc(N2CCCC2c2ccc(Cl)c([N+](=O)[O-])c2)cc1F.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine?
The InChIKey is DOEWLOGLUHHKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O4S/c1-26(24,25)17-7-5-12(10-14(17)19)20-8-2-3-15(20)11-4-6-13(18)16(9-11)21(22)23/h4-7,9-10,15H,2-3,8H2,1H3.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine?
2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine has a molecular weight of 398.84 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine is sourced from PubChem (CID 150065547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).