4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide

C20H26N2O4S2 — CID 86952185

IUPAC4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
SMILESCc1cc(C)cc(C2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1
InChIInChI=1S/C20H26N2O4S2/c1-15-12-16(2)14-17(13-15)20-6-5-11-22(20)28(25,26)19-9-7-18(8-10-19)27(23,24)21(3)4/h7-10,12-14,20H,5-6,11H2,1-4H3
InChIKeyWVWUMNLJTIIYMA-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.08
Rot. Bonds5

About 4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide

4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide (PubChem CID 86952185) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
PubChem CID86952185
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Name4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
SMILESCc1cc(C)cc(C2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1
InChIInChI=1S/C20H26N2O4S2/c1-15-12-16(2)14-17(13-15)20-6-5-11-22(20)28(25,26)19-9-7-18(8-10-19)27(23,24)21(3)4/h7-10,12-14,20H,5-6,11H2,1-4H3
InChIKeyWVWUMNLJTIIYMA-UHFFFAOYSA-N
XLogP3.08
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-4-[2-(4-methylphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 24678968
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2-(3,5-dimethylphenyl)pyrrolidine
CID 86952181
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 102539084
(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95078859
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 6925728
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
(2S)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500923
2-(3-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096220
2-methyl-4-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine
CID 102543313
4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylaniline
CID 43577800

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide (CID 86952185) is 4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide is Cc1cc(C)cc(C2CCCN2S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1.
What is the InChIKey of 4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
The InChIKey is WVWUMNLJTIIYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-15-12-16(2)14-17(13-15)20-6-5-11-22(20)28(25,26)19-9-7-18(8-10-19)27(23,24)21(3)4/h7-10,12-14,20H,5-6,11H2,1-4H3.
What are the key properties of 4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide has a molecular weight of 422.57 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 86952185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).