5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile

C11H11N3O3S2 — CID 114166766

IUPAC5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC(N=C=O)C2)s1
InChIInChI=1S/C11H11N3O3S2/c12-6-10-3-4-11(18-10)19(16,17)14-5-1-2-9(7-14)13-8-15/h3-4,9H,1-2,5,7H2
InChIKeyMKMXQFNYEAXOKK-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.11
Rot. Bonds3

About 5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile

5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile (PubChem CID 114166766) has the molecular formula C11H11N3O3S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile
PubChem CID114166766
Molecular FormulaC11H11N3O3S2
Molecular Weight297.36 g/mol
Exact Mass297.02
IUPAC Name5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC(N=C=O)C2)s1
InChIInChI=1S/C11H11N3O3S2/c12-6-10-3-4-11(18-10)19(16,17)14-5-1-2-9(7-14)13-8-15/h3-4,9H,1-2,5,7H2
InChIKeyMKMXQFNYEAXOKK-UHFFFAOYSA-N
XLogP1.11
TPSA90.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(5-cyanothiophen-2-yl)sulfonylpiperidine-3-carbonitrile
CID 114166079
5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166259
5-(4-methylpiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106266846
5-(2-cyclopentylpyrrolidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106267960
5-(4-ethylpiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166176
5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophene-2-carbonitrile
CID 114166299
5-(1,4-diazepan-1-ylsulfonyl)thiophene-2-carbonitrile
CID 106265076
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3-isocyanatopiperidine
CID 80578054
5-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166105
5-(3-isocyanatomorpholin-4-yl)sulfonylthiophene-2-carbonitrile
CID 106272249
3-isocyanato-1-(3-methylphenyl)sulfonylpiperidine
CID 24699747
5-(3-ethyl-4-oxopiperidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106272217

Frequently Asked Questions

What is the IUPAC name of 5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile?
The IUPAC name of 5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile (CID 114166766) is 5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile.
What is the SMILES notation for 5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile?
The canonical SMILES for 5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile is N#Cc1ccc(S(=O)(=O)N2CCCC(N=C=O)C2)s1.
What is the InChIKey of 5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile?
The InChIKey is MKMXQFNYEAXOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S2/c12-6-10-3-4-11(18-10)19(16,17)14-5-1-2-9(7-14)13-8-15/h3-4,9H,1-2,5,7H2.
What are the key properties of 5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile?
5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile has a molecular weight of 297.36 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-isocyanatopiperidin-1-yl)sulfonylthiophene-2-carbonitrile is sourced from PubChem (CID 114166766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).