1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine

C19H22ClNO4S2 — CID 86952181

IUPAC1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine
SMILESCc1cc(C)cc(C2CCCN2S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C19H22ClNO4S2/c1-13-9-14(2)11-15(10-13)18-5-4-8-21(18)27(24,25)19-12-16(26(3,22)23)6-7-17(19)20/h6-7,9-12,18H,4-5,8H2,1-3H3
InChIKeyCOVNIHUFSMKSGY-UHFFFAOYSA-N
MW427.98 g/mol
LogP3.89
Rot. Bonds4

About 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine

1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine (PubChem CID 86952181) has the molecular formula C19H22ClNO4S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine.

Molecular Properties

Compound Name1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine
PubChem CID86952181
Molecular FormulaC19H22ClNO4S2
Molecular Weight427.98 g/mol
Exact Mass427.07
IUPAC Name1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine
SMILESCc1cc(C)cc(C2CCCN2S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1
InChIInChI=1S/C19H22ClNO4S2/c1-13-9-14(2)11-15(10-13)18-5-4-8-21(18)27(24,25)19-12-16(26(3,22)23)6-7-17(19)20/h6-7,9-12,18H,4-5,8H2,1-3H3
InChIKeyCOVNIHUFSMKSGY-UHFFFAOYSA-N
XLogP3.89
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
CID 86952185
1-(2-chloro-5-methylsulfonylphenyl)sulfonylpyrrolidine
CID 35289014
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-4-methylpiperidine
CID 35295703
1-(2,5-dimethylphenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 50747098
2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 102539084
(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95078859
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95079122
(2R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856371
3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 75396604
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
2-(4-methylphenyl)-1-methylsulfonylpyrrolidine
CID 53003266

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine?
The IUPAC name of 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine (CID 86952181) is 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine.
What is the SMILES notation for 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine?
The canonical SMILES for 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine is Cc1cc(C)cc(C2CCCN2S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1.
What is the InChIKey of 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine?
The InChIKey is COVNIHUFSMKSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4S2/c1-13-9-14(2)11-15(10-13)18-5-4-8-21(18)27(24,25)19-12-16(26(3,22)23)6-7-17(19)20/h6-7,9-12,18H,4-5,8H2,1-3H3.
What are the key properties of 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine?
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine has a molecular weight of 427.98 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine is sourced from PubChem (CID 86952181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).