4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile

C16H16N2O2S3 — CID 90633110

IUPAC4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cc1
InChIInChI=1S/C16H16N2O2S3/c17-12-13-3-5-14(6-4-13)23(19,20)18-8-7-16(22-11-9-18)15-2-1-10-21-15/h1-6,10,16H,7-9,11H2
InChIKeyBQLQBTQFOMCWAI-UHFFFAOYSA-N
MW364.52 g/mol
LogP3.49
Rot. Bonds3

About 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile

4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile (PubChem CID 90633110) has the molecular formula C16H16N2O2S3 and a molecular weight of 364.52 g/mol. Its IUPAC name is 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile
PubChem CID90633110
Molecular FormulaC16H16N2O2S3
Molecular Weight364.52 g/mol
Exact Mass364.04
IUPAC Name4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cc1
InChIInChI=1S/C16H16N2O2S3/c17-12-13-3-5-14(6-4-13)23(19,20)18-8-7-16(22-11-9-18)15-2-1-10-21-15/h1-6,10,16H,7-9,11H2
InChIKeyBQLQBTQFOMCWAI-UHFFFAOYSA-N
XLogP3.49
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633023
methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate
CID 90633090
4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633082
4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
CID 90632812
4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633102
4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633068
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633133
1-(4-cyanophenyl)sulfonyl-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 17488678
4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633037
4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane
CID 90633092
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid
CID 78979719

Frequently Asked Questions

What is the IUPAC name of 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile?
The IUPAC name of 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile (CID 90633110) is 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile?
The canonical SMILES for 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cc1.
What is the InChIKey of 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile?
The InChIKey is BQLQBTQFOMCWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S3/c17-12-13-3-5-14(6-4-13)23(19,20)18-8-7-16(22-11-9-18)15-2-1-10-21-15/h1-6,10,16H,7-9,11H2.
What are the key properties of 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile?
4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile has a molecular weight of 364.52 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 90633110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).