1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine

C21H26N2O6S3 — CID 1117945

IUPAC1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H26N2O6S3/c1-17-9-10-19(16-21(17)32(28,29)23-13-4-5-14-23)30(24,25)18-7-6-8-20(15-18)31(26,27)22-11-2-3-12-22/h6-10,15-16H,2-5,11-14H2,1H3
InChIKeyFQIZTSZXGRYKQO-UHFFFAOYSA-N
MW498.65 g/mol
LogP2.40
Rot. Bonds6

About 1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine

1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine (PubChem CID 1117945) has the molecular formula C21H26N2O6S3 and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine
PubChem CID1117945
Molecular FormulaC21H26N2O6S3
Molecular Weight498.65 g/mol
Exact Mass498.10
IUPAC Name1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H26N2O6S3/c1-17-9-10-19(16-21(17)32(28,29)23-13-4-5-14-23)30(24,25)18-7-6-8-20(15-18)31(26,27)22-11-2-3-12-22/h6-10,15-16H,2-5,11-14H2,1H3
InChIKeyFQIZTSZXGRYKQO-UHFFFAOYSA-N
XLogP2.40
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine (CID 1117945) is 1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine?
The InChIKey is FQIZTSZXGRYKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S3/c1-17-9-10-19(16-21(17)32(28,29)23-13-4-5-14-23)30(24,25)18-7-6-8-20(15-18)31(26,27)22-11-2-3-12-22/h6-10,15-16H,2-5,11-14H2,1H3.
What are the key properties of 1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine?
1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine has a molecular weight of 498.65 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine is sourced from PubChem (CID 1117945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).