[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate

C21H22ClN5O4S — CID 118437933

IUPAC[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](COS(=O)(=O)N(C)C)c1nnc(C)n1-2
InChIInChI=1S/C21H22ClN5O4S/c1-13-24-25-21-18(12-31-32(28,29)26(2)3)23-20(14-5-7-15(22)8-6-14)17-11-16(30-4)9-10-19(17)27(13)21/h5-11,18H,12H2,1-4H3/t18-/m0/s1
InChIKeyNEXIHPRJFHEPMD-SFHVURJKSA-N
MW475.96 g/mol
LogP2.95
Rot. Bonds6

About [(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate

[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate (PubChem CID 118437933) has the molecular formula C21H22ClN5O4S and a molecular weight of 475.96 g/mol. Its IUPAC name is [(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate.

Molecular Properties

Compound Name[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate
PubChem CID118437933
Molecular FormulaC21H22ClN5O4S
Molecular Weight475.96 g/mol
Exact Mass475.11
IUPAC Name[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](COS(=O)(=O)N(C)C)c1nnc(C)n1-2
InChIInChI=1S/C21H22ClN5O4S/c1-13-24-25-21-18(12-31-32(28,29)26(2)3)23-20(14-5-7-15(22)8-6-14)17-11-16(30-4)9-10-19(17)27(13)21/h5-11,18H,12H2,1-4H3/t18-/m0/s1
InChIKeyNEXIHPRJFHEPMD-SFHVURJKSA-N
XLogP2.95
TPSA98.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate?
The IUPAC name of [(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate (CID 118437933) is [(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate.
What is the SMILES notation for [(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate?
The canonical SMILES for [(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](COS(=O)(=O)N(C)C)c1nnc(C)n1-2.
What is the InChIKey of [(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate?
The InChIKey is NEXIHPRJFHEPMD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClN5O4S/c1-13-24-25-21-18(12-31-32(28,29)26(2)3)23-20(14-5-7-15(22)8-6-14)17-11-16(30-4)9-10-19(17)27(13)21/h5-11,18H,12H2,1-4H3/t18-/m0/s1.
What are the key properties of [(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate?
[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate has a molecular weight of 475.96 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate is sourced from PubChem (CID 118437933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).