2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene

C13H17N3O2SSi — CID 67401198

IUPAC2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene
SMILESC[Si](C)(C)CC#Cc1cccc(NS(N)(=O)=O)c1C#N
InChIInChI=1S/C13H17N3O2SSi/c1-20(2,3)9-5-7-11-6-4-8-13(12(11)10-14)16-19(15,17)18/h4,6,8,16H,9H2,1-3H3,(H2,15,17,18)
InChIKeyLQLYLFALQPRPLI-UHFFFAOYSA-N
MW307.45 g/mol
LogP1.86
Rot. Bonds3

About 2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene

2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene (PubChem CID 67401198) has the molecular formula C13H17N3O2SSi and a molecular weight of 307.45 g/mol. Its IUPAC name is 2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene.

Molecular Properties

Compound Name2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene
PubChem CID67401198
Molecular FormulaC13H17N3O2SSi
Molecular Weight307.45 g/mol
Exact Mass307.08
IUPAC Name2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene
SMILESC[Si](C)(C)CC#Cc1cccc(NS(N)(=O)=O)c1C#N
InChIInChI=1S/C13H17N3O2SSi/c1-20(2,3)9-5-7-11-6-4-8-13(12(11)10-14)16-19(15,17)18/h4,6,8,16H,9H2,1-3H3,(H2,15,17,18)
InChIKeyLQLYLFALQPRPLI-UHFFFAOYSA-N
XLogP1.86
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(aminomethyl)-2-cyano-3-(sulfamoylamino)benzene
CID 151507260
2-cyano-1-prop-1-en-2-yl-3-(sulfamoylamino)benzene
CID 67399580
3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-5-methyl-1,2-oxazole
CID 66746103
2-cyano-1-cyclohexyl-3-(sulfamoylamino)benzene
CID 142767218
3-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]furan
CID 66746735
2-cyano-1-(3-methylcyclopentyl)oxy-3-(sulfamoylamino)benzene
CID 67399845
4-[2-cyano-3-(sulfamoylamino)phenoxy]oxane
CID 66746174
4-[2-cyano-3-(sulfamoylamino)phenyl]-1-(2-methoxyethyl)triazole
CID 67399586
5-[2-cyano-3-(sulfamoylamino)phenoxy]pentylsulfamic acid
CID 150470910
2-amino-N-(2-cyano-3-methylphenyl)ethanesulfonamide
CID 107804201
N-[2-(aminomethyl)phenyl]methanesulfonamide;N-(2-cyanophenyl)methanesulfonamide
CID 69220738
N-(2-cyano-3-fluorophenyl)-2-hydroxyethanesulfonamide
CID 79588959

Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene?
The IUPAC name of 2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene (CID 67401198) is 2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene.
What is the SMILES notation for 2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene?
The canonical SMILES for 2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene is C[Si](C)(C)CC#Cc1cccc(NS(N)(=O)=O)c1C#N.
What is the InChIKey of 2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene?
The InChIKey is LQLYLFALQPRPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2SSi/c1-20(2,3)9-5-7-11-6-4-8-13(12(11)10-14)16-19(15,17)18/h4,6,8,16H,9H2,1-3H3,(H2,15,17,18).
What are the key properties of 2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene?
2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene has a molecular weight of 307.45 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-(sulfamoylamino)-3-(3-trimethylsilylprop-1-ynyl)benzene is sourced from PubChem (CID 67401198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).