3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile

C16H16N2O2S2 — CID 56783922

IUPAC3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCCc3sccc3C2)c1
InChIInChI=1S/C16H16N2O2S2/c17-10-13-3-1-4-14(9-13)12-22(19,20)18-7-2-5-16-15(11-18)6-8-21-16/h1,3-4,6,8-9H,2,5,7,11-12H2
InChIKeyFABJZAAUMYGLKX-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.90
Rot. Bonds3

About 3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile

3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile (PubChem CID 56783922) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile
PubChem CID56783922
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCCc3sccc3C2)c1
InChIInChI=1S/C16H16N2O2S2/c17-10-13-3-1-4-14(9-13)12-22(19,20)18-7-2-5-16-15(11-18)6-8-21-16/h1,3-4,6,8-9H,2,5,7,11-12H2
InChIKeyFABJZAAUMYGLKX-UHFFFAOYSA-N
XLogP2.90
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile
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3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
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5-[(3,4-dichlorophenyl)methylsulfonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
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3-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
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3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 66260603
3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115312346
3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120714352
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
N-[(3-cyanophenyl)methyl]-N-methylpyrrolidine-1-sulfonamide
CID 62967428
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343
N-[(3-cyanophenyl)methyl]pyrrolidine-1-sulfonamide
CID 55062176
3-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]sulfonylmethyl]benzonitrile
CID 78862372

Frequently Asked Questions

What is the IUPAC name of 3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile?
The IUPAC name of 3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile (CID 56783922) is 3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile?
The canonical SMILES for 3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile is N#Cc1cccc(CS(=O)(=O)N2CCCc3sccc3C2)c1.
What is the InChIKey of 3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile?
The InChIKey is FABJZAAUMYGLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c17-10-13-3-1-4-14(9-13)12-22(19,20)18-7-2-5-16-15(11-18)6-8-21-16/h1,3-4,6,8-9H,2,5,7,11-12H2.
What are the key properties of 3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile?
3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile has a molecular weight of 332.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-ylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 56783922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).