2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine

C17H18ClNO4S2 — CID 90585721

IUPAC2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(CC1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H18ClNO4S2/c18-14-8-10-17(11-9-14)25(22,23)19-12-4-5-15(19)13-24(20,21)16-6-2-1-3-7-16/h1-3,6-11,15H,4-5,12-13H2
InChIKeyLPTGNMAWXMUSBV-UHFFFAOYSA-N
MW399.92 g/mol
LogP2.97
Rot. Bonds5

About 2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine

2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine (PubChem CID 90585721) has the molecular formula C17H18ClNO4S2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
PubChem CID90585721
Molecular FormulaC17H18ClNO4S2
Molecular Weight399.92 g/mol
Exact Mass399.04
IUPAC Name2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(CC1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H18ClNO4S2/c18-14-8-10-17(11-9-14)25(22,23)19-12-4-5-15(19)13-24(20,21)16-6-2-1-3-7-16/h1-3,6-11,15H,4-5,12-13H2
InChIKeyLPTGNMAWXMUSBV-UHFFFAOYSA-N
XLogP2.97
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine
CID 90585750
2-(benzenesulfonylmethyl)-1-(3-phenylphenyl)sulfonylpyrrolidine
CID 90587549
2-(chloromethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 63397694
2-(benzenesulfonylmethyl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine
CID 90585727
2-(benzenesulfonylmethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine
CID 90585734
2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine
CID 90585751
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 113285287
(2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 97415020
1-(3-chlorophenyl)sulfonyl-2-ethylpyrrolidine
CID 110604704
(2S)-1-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 141334069
2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 54878321
2-[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]-N-phenylacetamide
CID 26562308

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine (CID 90585721) is 2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine is O=S(=O)(CC1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine?
The InChIKey is LPTGNMAWXMUSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S2/c18-14-8-10-17(11-9-14)25(22,23)19-12-4-5-15(19)13-24(20,21)16-6-2-1-3-7-16/h1-3,6-11,15H,4-5,12-13H2.
What are the key properties of 2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine?
2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine has a molecular weight of 399.92 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 90585721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).