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

C19H21N3O2S2 — CID 7778881

IUPAC4-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)cc1
InChIInChI=1S/C19H21N3O2S2/c20-13-16-5-7-17(8-6-16)15-25-19-10-9-18(14-21-19)26(23,24)22-11-3-1-2-4-12-22/h5-10,14H,1-4,11-12,15H2
InChIKeyJWJRMUVOZQEILQ-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.81
Rot. Bonds5

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

4-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]benzonitrile (PubChem CID 7778881) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 4-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]benzonitrile
PubChem CID7778881
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name4-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)cc1
InChIInChI=1S/C19H21N3O2S2/c20-13-16-5-7-17(8-6-16)15-25-19-10-9-18(14-21-19)26(23,24)22-11-3-1-2-4-12-22/h5-10,14H,1-4,11-12,15H2
InChIKeyJWJRMUVOZQEILQ-UHFFFAOYSA-N
XLogP3.81
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]benzonitrile (CID 7778881) is 4-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)cc1.
What is the InChIKey of 4-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]benzonitrile?
The InChIKey is JWJRMUVOZQEILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c20-13-16-5-7-17(8-6-16)15-25-19-10-9-18(14-21-19)26(23,24)22-11-3-1-2-4-12-22/h5-10,14H,1-4,11-12,15H2.
What are the key properties of 4-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]benzonitrile?
4-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]benzonitrile has a molecular weight of 387.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 7778881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).