5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile

C16H16N2O5S3 — CID 130345079

IUPAC5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3CO)c2)s1
InChIInChI=1S/C16H16N2O5S3/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,2-3,8,11H2/t12-/m0/s1
InChIKeyIISMQCDUMJABCT-LBPRGKRZSA-N
MW412.51 g/mol
LogP1.60
Rot. Bonds5

About 5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile

5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile (PubChem CID 130345079) has the molecular formula C16H16N2O5S3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile
PubChem CID130345079
Molecular FormulaC16H16N2O5S3
Molecular Weight412.51 g/mol
Exact Mass412.02
IUPAC Name5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3CO)c2)s1
InChIInChI=1S/C16H16N2O5S3/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,2-3,8,11H2/t12-/m0/s1
InChIKeyIISMQCDUMJABCT-LBPRGKRZSA-N
XLogP1.60
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile?
The IUPAC name of 5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile (CID 130345079) is 5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile.
What is the SMILES notation for 5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile?
The canonical SMILES for 5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile is N#Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3CO)c2)s1.
What is the InChIKey of 5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile?
The InChIKey is IISMQCDUMJABCT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N2O5S3/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,2-3,8,11H2/t12-/m0/s1.
What are the key properties of 5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile?
5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile has a molecular weight of 412.51 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile is sourced from PubChem (CID 130345079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).