5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile

C12H16N2O2S2 — CID 114166259

IUPAC5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile
SMILESCC1CCCN(S(=O)(=O)c2ccc(C#N)s2)CC1
InChIInChI=1S/C12H16N2O2S2/c1-10-3-2-7-14(8-6-10)18(15,16)12-5-4-11(9-13)17-12/h4-5,10H,2-3,6-8H2,1H3
InChIKeyAALJCHHSIPOMFQ-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.43
Rot. Bonds2

About 5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile

5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile (PubChem CID 114166259) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile
PubChem CID114166259
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile
SMILESCC1CCCN(S(=O)(=O)c2ccc(C#N)s2)CC1
InChIInChI=1S/C12H16N2O2S2/c1-10-3-2-7-14(8-6-10)18(15,16)12-5-4-11(9-13)17-12/h4-5,10H,2-3,6-8H2,1H3
InChIKeyAALJCHHSIPOMFQ-UHFFFAOYSA-N
XLogP2.43
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methylpiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106266846
5-(4-ethylpiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166176
1-(5-cyanothiophen-2-yl)sulfonylpiperidine-3-carbonitrile
CID 114166079
5-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166105
5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166766
5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile
CID 106265076
5-(2-cyclopentylpyrrolidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106267960
2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid
CID 63624288
5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile
CID 114166299
1-(5-ethylthiophen-2-yl)sulfonyl-4-methylpiperidine
CID 110755253
5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophene-2-carbonitrile
CID 114166904
3-methyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine
CID 4729251

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile?
The IUPAC name of 5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile (CID 114166259) is 5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile.
What is the SMILES notation for 5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile?
The canonical SMILES for 5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile is CC1CCCN(S(=O)(=O)c2ccc(C#N)s2)CC1.
What is the InChIKey of 5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile?
The InChIKey is AALJCHHSIPOMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-10-3-2-7-14(8-6-10)18(15,16)12-5-4-11(9-13)17-12/h4-5,10H,2-3,6-8H2,1H3.
What are the key properties of 5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile?
5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile has a molecular weight of 284.41 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile is sourced from PubChem (CID 114166259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).