1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine

C20H24N2O4S3 — CID 1079034

IUPAC1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1ccc(Sc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)N1CCCC1
InChIInChI=1S/C20H24N2O4S3/c23-28(24,21-13-1-2-14-21)19-9-5-17(6-10-19)27-18-7-11-20(12-8-18)29(25,26)22-15-3-4-16-22/h5-12H,1-4,13-16H2
InChIKeyGYUCONVZSAPBPK-UHFFFAOYSA-N
MW452.62 g/mol
LogP3.41
Rot. Bonds6

About 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine

1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine (PubChem CID 1079034) has the molecular formula C20H24N2O4S3 and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine
PubChem CID1079034
Molecular FormulaC20H24N2O4S3
Molecular Weight452.62 g/mol
Exact Mass452.09
IUPAC Name1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1ccc(Sc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)N1CCCC1
InChIInChI=1S/C20H24N2O4S3/c23-28(24,21-13-1-2-14-21)19-9-5-17(6-10-19)27-18-7-11-20(12-8-18)29(25,26)22-15-3-4-16-22/h5-12H,1-4,13-16H2
InChIKeyGYUCONVZSAPBPK-UHFFFAOYSA-N
XLogP3.41
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine (CID 1079034) is 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine is O=S(=O)(c1ccc(Sc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)N1CCCC1.
What is the InChIKey of 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine?
The InChIKey is GYUCONVZSAPBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S3/c23-28(24,21-13-1-2-14-21)19-9-5-17(6-10-19)27-18-7-11-20(12-8-18)29(25,26)22-15-3-4-16-22/h5-12H,1-4,13-16H2.
What are the key properties of 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine?
1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine has a molecular weight of 452.62 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylphenyl]sulfonylpyrrolidine is sourced from PubChem (CID 1079034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).