2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile

C11H12N4O2S — CID 43382624

IUPAC2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile
SMILESCS(=O)(=O)c1ccc(N(CC#N)CC#N)c(N)c1
InChIInChI=1S/C11H12N4O2S/c1-18(16,17)9-2-3-11(10(14)8-9)15(6-4-12)7-5-13/h2-3,8H,6-7,14H2,1H3
InChIKeyNFCZUBBBFGBWSA-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.53
Rot. Bonds4

About 2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile

2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile (PubChem CID 43382624) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile
PubChem CID43382624
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile
SMILESCS(=O)(=O)c1ccc(N(CC#N)CC#N)c(N)c1
InChIInChI=1S/C11H12N4O2S/c1-18(16,17)9-2-3-11(10(14)8-9)15(6-4-12)7-5-13/h2-3,8H,6-7,14H2,1H3
InChIKeyNFCZUBBBFGBWSA-UHFFFAOYSA-N
XLogP0.53
TPSA110.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile?
The IUPAC name of 2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile (CID 43382624) is 2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile.
What is the SMILES notation for 2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile?
The canonical SMILES for 2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile is CS(=O)(=O)c1ccc(N(CC#N)CC#N)c(N)c1.
What is the InChIKey of 2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile?
The InChIKey is NFCZUBBBFGBWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-18(16,17)9-2-3-11(10(14)8-9)15(6-4-12)7-5-13/h2-3,8H,6-7,14H2,1H3.
What are the key properties of 2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile?
2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile has a molecular weight of 264.31 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-N-(cyanomethyl)-4-methylsulfonylanilino]acetonitrile is sourced from PubChem (CID 43382624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).