2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile

C11H10N2O3S — CID 151108423

IUPAC2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile
SMILESCOCC=Cc1cccc(N=S(=O)=O)c1C#N
InChIInChI=1S/C11H10N2O3S/c1-16-7-3-5-9-4-2-6-11(10(9)8-12)13-17(14)15/h2-6H,7H2,1H3
InChIKeyMPPCPYWXHPZTNZ-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.91
Rot. Bonds4

About 2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile

2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile (PubChem CID 151108423) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile.

Molecular Properties

Compound Name2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile
PubChem CID151108423
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile
SMILESCOCC=Cc1cccc(N=S(=O)=O)c1C#N
InChIInChI=1S/C11H10N2O3S/c1-16-7-3-5-9-4-2-6-11(10(9)8-12)13-17(14)15/h2-6H,7H2,1H3
InChIKeyMPPCPYWXHPZTNZ-UHFFFAOYSA-N
XLogP1.91
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile?
The IUPAC name of 2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile (CID 151108423) is 2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile.
What is the SMILES notation for 2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile?
The canonical SMILES for 2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile is COCC=Cc1cccc(N=S(=O)=O)c1C#N.
What is the InChIKey of 2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile?
The InChIKey is MPPCPYWXHPZTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-16-7-3-5-9-4-2-6-11(10(9)8-12)13-17(14)15/h2-6H,7H2,1H3.
What are the key properties of 2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile?
2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile has a molecular weight of 250.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile is sourced from PubChem (CID 151108423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).