[2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate

C17H15ClN6O4S — CID 16749441

IUPAC[2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate
SMILESCOc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)cc(Cl)c1OS(N)(=O)=O
InChIInChI=1S/C17H15ClN6O4S/c1-27-16-7-13(6-15(18)17(16)28-29(20,25)26)9-24(23-10-21-22-11-23)14-4-2-12(8-19)3-5-14/h2-7,10-11H,9H2,1H3,(H2,20,25,26)
InChIKeyCXTQIESZLJUKEL-UHFFFAOYSA-N
MW434.87 g/mol
LogP1.86
Rot. Bonds7

About [2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate

[2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate (PubChem CID 16749441) has the molecular formula C17H15ClN6O4S and a molecular weight of 434.87 g/mol. Its IUPAC name is [2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate.

Molecular Properties

Compound Name[2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate
PubChem CID16749441
Molecular FormulaC17H15ClN6O4S
Molecular Weight434.87 g/mol
Exact Mass434.06
IUPAC Name[2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate
SMILESCOc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)cc(Cl)c1OS(N)(=O)=O
InChIInChI=1S/C17H15ClN6O4S/c1-27-16-7-13(6-15(18)17(16)28-29(20,25)26)9-24(23-10-21-22-11-23)14-4-2-12(8-19)3-5-14/h2-7,10-11H,9H2,1H3,(H2,20,25,26)
InChIKeyCXTQIESZLJUKEL-UHFFFAOYSA-N
XLogP1.86
TPSA136.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate?
The IUPAC name of [2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate (CID 16749441) is [2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate.
What is the SMILES notation for [2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate?
The canonical SMILES for [2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate is COc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)cc(Cl)c1OS(N)(=O)=O.
What is the InChIKey of [2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate?
The InChIKey is CXTQIESZLJUKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O4S/c1-27-16-7-13(6-15(18)17(16)28-29(20,25)26)9-24(23-10-21-22-11-23)14-4-2-12(8-19)3-5-14/h2-7,10-11H,9H2,1H3,(H2,20,25,26).
What are the key properties of [2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate?
[2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate has a molecular weight of 434.87 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate is sourced from PubChem (CID 16749441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).