[1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol

C16H20N2O5S3 — CID 130345142

IUPAC[1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESNCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3CO)c2)s1
InChIInChI=1S/C16H20N2O5S3/c17-10-13-6-7-16(24-13)25(20,21)14-4-1-5-15(9-14)26(22,23)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,10-11,17H2
InChIKeyUOZFNARYACXBHE-UHFFFAOYSA-N
MW416.55 g/mol
LogP1.18
Rot. Bonds6

About [1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol

[1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol (PubChem CID 130345142) has the molecular formula C16H20N2O5S3 and a molecular weight of 416.55 g/mol. Its IUPAC name is [1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol
PubChem CID130345142
Molecular FormulaC16H20N2O5S3
Molecular Weight416.55 g/mol
Exact Mass416.05
IUPAC Name[1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESNCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3CO)c2)s1
InChIInChI=1S/C16H20N2O5S3/c17-10-13-6-7-16(24-13)25(20,21)14-4-1-5-15(9-14)26(22,23)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,10-11,17H2
InChIKeyUOZFNARYACXBHE-UHFFFAOYSA-N
XLogP1.18
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol (CID 130345142) is [1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol is NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3CO)c2)s1.
What is the InChIKey of [1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is UOZFNARYACXBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S3/c17-10-13-6-7-16(24-13)25(20,21)14-4-1-5-15(9-14)26(22,23)18-8-2-3-12(18)11-19/h1,4-7,9,12,19H,2-3,8,10-11,17H2.
What are the key properties of [1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol?
[1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 416.55 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 130345142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).