3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide

C14H19NO6S3 — CID 42654597

IUPAC3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1
InChIInChI=1S/C14H19NO6S3/c16-22(17)9-6-14(11-22)23(18,19)12-4-3-5-13(10-12)24(20,21)15-7-1-2-8-15/h3-5,10,14H,1-2,6-9,11H2
InChIKeyNNETVMJBOUTOEQ-UHFFFAOYSA-N
MW393.51 g/mol
LogP0.43
Rot. Bonds4

About 3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide

3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide (PubChem CID 42654597) has the molecular formula C14H19NO6S3 and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide
PubChem CID42654597
Molecular FormulaC14H19NO6S3
Molecular Weight393.51 g/mol
Exact Mass393.04
IUPAC Name3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1
InChIInChI=1S/C14H19NO6S3/c16-22(17)9-6-14(11-22)23(18,19)12-4-3-5-13(10-12)24(20,21)15-7-1-2-8-15/h3-5,10,14H,1-2,6-9,11H2
InChIKeyNNETVMJBOUTOEQ-UHFFFAOYSA-N
XLogP0.43
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide?
The IUPAC name of 3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide (CID 42654597) is 3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for 3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide?
The canonical SMILES for 3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide is O=S1(=O)CCC(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1.
What is the InChIKey of 3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide?
The InChIKey is NNETVMJBOUTOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S3/c16-22(17)9-6-14(11-22)23(18,19)12-4-3-5-13(10-12)24(20,21)15-7-1-2-8-15/h3-5,10,14H,1-2,6-9,11H2.
What are the key properties of 3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide?
3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide has a molecular weight of 393.51 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 42654597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).