3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile

C15H20N2O2S2 — CID 107271362

IUPAC3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C15H20N2O2S2/c1-12-4-5-13(11-16)10-14(12)21(18,19)17-7-6-15(2,3)20-9-8-17/h4-5,10H,6-9H2,1-3H3
InChIKeyJYQZJAOQMCDZOS-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.77
Rot. Bonds2

About 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile (PubChem CID 107271362) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile
PubChem CID107271362
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1CCSC(C)(C)CC1
InChIInChI=1S/C15H20N2O2S2/c1-12-4-5-13(11-16)10-14(12)21(18,19)17-7-6-15(2,3)20-9-8-17/h4-5,10H,6-9H2,1-3H3
InChIKeyJYQZJAOQMCDZOS-UHFFFAOYSA-N
XLogP2.77
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylaniline
CID 107452627
3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile
CID 107404581
3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 107392659
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103698242
4-(5-bromo-2-methylphenyl)sulfonyl-2,2-dimethylthiomorpholine
CID 113252457
3-(3,4-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 115872288
4-chloro-3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]aniline
CID 107452644
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 107453716
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 107225183
3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 103896762
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]phenol
CID 107457241

Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile?
The IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile (CID 107271362) is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile?
The canonical SMILES for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile is Cc1ccc(C#N)cc1S(=O)(=O)N1CCSC(C)(C)CC1.
What is the InChIKey of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile?
The InChIKey is JYQZJAOQMCDZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-12-4-5-13(11-16)10-14(12)21(18,19)17-7-6-15(2,3)20-9-8-17/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile?
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile has a molecular weight of 324.47 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile is sourced from PubChem (CID 107271362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).