6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile

C14H18N4O2S — CID 59529964

IUPAC6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESCn1cnc(S(=O)(=O)N2CC3C(C2)C3(C#N)CC2CC2)c1
InChIInChI=1S/C14H18N4O2S/c1-17-7-13(16-9-17)21(19,20)18-5-11-12(6-18)14(11,8-15)4-10-2-3-10/h7,9-12H,2-6H2,1H3
InChIKeyBEGYCZIQFSPTNB-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.98
Rot. Bonds4

About 6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile

6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile (PubChem CID 59529964) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile.

Molecular Properties

Compound Name6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile
PubChem CID59529964
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile
SMILESCn1cnc(S(=O)(=O)N2CC3C(C2)C3(C#N)CC2CC2)c1
InChIInChI=1S/C14H18N4O2S/c1-17-7-13(16-9-17)21(19,20)18-5-11-12(6-18)14(11,8-15)4-10-2-3-10/h7,9-12H,2-6H2,1H3
InChIKeyBEGYCZIQFSPTNB-UHFFFAOYSA-N
XLogP0.98
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The IUPAC name of 6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile (CID 59529964) is 6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile.
What is the SMILES notation for 6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The canonical SMILES for 6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile is Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(C#N)CC2CC2)c1.
What is the InChIKey of 6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
The InChIKey is BEGYCZIQFSPTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-17-7-13(16-9-17)21(19,20)18-5-11-12(6-18)14(11,8-15)4-10-2-3-10/h7,9-12H,2-6H2,1H3.
What are the key properties of 6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile?
6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile has a molecular weight of 306.39 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile is sourced from PubChem (CID 59529964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).