4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile

C17H17N3O2S2 — CID 7594024

IUPAC4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1
InChIInChI=1S/C17H17N3O2S2/c18-11-14-3-5-15(6-4-14)13-23-17-8-7-16(12-19-17)24(21,22)20-9-1-2-10-20/h3-8,12H,1-2,9-10,13H2
InChIKeyKEXPZBAWQWNRJF-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.03
Rot. Bonds5

About 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile

4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile (PubChem CID 7594024) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile
PubChem CID7594024
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1
InChIInChI=1S/C17H17N3O2S2/c18-11-14-3-5-15(6-4-14)13-23-17-8-7-16(12-19-17)24(21,22)20-9-1-2-10-20/h3-8,12H,1-2,9-10,13H2
InChIKeyKEXPZBAWQWNRJF-UHFFFAOYSA-N
XLogP3.03
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile (CID 7594024) is 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1.
What is the InChIKey of 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile?
The InChIKey is KEXPZBAWQWNRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c18-11-14-3-5-15(6-4-14)13-23-17-8-7-16(12-19-17)24(21,22)20-9-1-2-10-20/h3-8,12H,1-2,9-10,13H2.
What are the key properties of 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile?
4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile has a molecular weight of 359.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 7594024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).