2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine

C18H19ClN2O4S — CID 133404891

IUPAC2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
SMILESCS(=O)(=O)c1cc(N2CCCC2Cc2ccccc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN2O4S/c1-26(24,25)18-12-15(8-9-17(18)21(22)23)20-10-4-6-14(20)11-13-5-2-3-7-16(13)19/h2-3,5,7-9,12,14H,4,6,10-11H2,1H3
InChIKeyFMFAJBHNMRUHEL-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.86
Rot. Bonds5

About 2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine

2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine (PubChem CID 133404891) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
PubChem CID133404891
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
SMILESCS(=O)(=O)c1cc(N2CCCC2Cc2ccccc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN2O4S/c1-26(24,25)18-12-15(8-9-17(18)21(22)23)20-10-4-6-14(20)11-13-5-2-3-7-16(13)19/h2-3,5,7-9,12,14H,4,6,10-11H2,1H3
InChIKeyFMFAJBHNMRUHEL-UHFFFAOYSA-N
XLogP3.86
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.86
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-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
1,3,5-trimethyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401505
1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401264
5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133402192
2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine
CID 150065547
N-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133401899
[5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133334064
[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 69218686
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
2-[(2-chlorophenyl)methyl]-1-methylpyrrolidine
CID 23452576
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine (CID 133404891) is 2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine is CS(=O)(=O)c1cc(N2CCCC2Cc2ccccc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine?
The InChIKey is FMFAJBHNMRUHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-26(24,25)18-12-15(8-9-17(18)21(22)23)20-10-4-6-14(20)11-13-5-2-3-7-16(13)19/h2-3,5,7-9,12,14H,4,6,10-11H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine?
2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine has a molecular weight of 394.88 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine is sourced from PubChem (CID 133404891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).