[2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate

C16H13ClN6O3S — CID 11567631

IUPAC[2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate
SMILESN#Cc1ccc(N(Cc2ccc(Cl)c(OS(N)(=O)=O)c2)n2cnnc2)cc1
InChIInChI=1S/C16H13ClN6O3S/c17-15-6-3-13(7-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
InChIKeyFVAUUDOGAUSBJQ-UHFFFAOYSA-N
MW404.84 g/mol
LogP1.86
Rot. Bonds6

About [2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate

[2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate (PubChem CID 11567631) has the molecular formula C16H13ClN6O3S and a molecular weight of 404.84 g/mol. Its IUPAC name is [2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate.

Molecular Properties

Compound Name[2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate
PubChem CID11567631
Molecular FormulaC16H13ClN6O3S
Molecular Weight404.84 g/mol
Exact Mass404.05
IUPAC Name[2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate
SMILESN#Cc1ccc(N(Cc2ccc(Cl)c(OS(N)(=O)=O)c2)n2cnnc2)cc1
InChIInChI=1S/C16H13ClN6O3S/c17-15-6-3-13(7-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
InChIKeyFVAUUDOGAUSBJQ-UHFFFAOYSA-N
XLogP1.86
TPSA127.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate?
The IUPAC name of [2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate (CID 11567631) is [2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate.
What is the SMILES notation for [2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate?
The canonical SMILES for [2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate is N#Cc1ccc(N(Cc2ccc(Cl)c(OS(N)(=O)=O)c2)n2cnnc2)cc1.
What is the InChIKey of [2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate?
The InChIKey is FVAUUDOGAUSBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O3S/c17-15-6-3-13(7-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25).
What are the key properties of [2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate?
[2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate has a molecular weight of 404.84 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate is sourced from PubChem (CID 11567631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).