[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 123503999

IUPAC[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)=NC(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
InChIKeyNEXIHPRJFHEPMD-UHFFFAOYSA-N
MW475.96 g/mol
LogP2.95
Rot. Bonds6

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

[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 123503999) has the molecular formula C21H22ClN5O4S and a molecular weight of 475.96 g/mol. Its IUPAC name is [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[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 CID123503999
Molecular FormulaC21H22ClN5O4S
Molecular Weight475.96 g/mol
Exact Mass475.11
IUPAC Name[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)=NC(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
InChIKeyNEXIHPRJFHEPMD-UHFFFAOYSA-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

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

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Related Compounds

[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate
CID 91971319
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 71291166
ethyl 2-[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 166705056
6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine
CID 71291458
6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one
CID 123677554
N-(azetidin-3-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 52935700
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[hydroxy(dimethyl)silyl]ethyl]acetamide
CID 90365196
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 67193716
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 156823799
[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate
CID 123974182
2-[(4S)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;ethane
CID 159626809
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(ethylamino)ethanol
CID 155027059

Frequently Asked Questions

What is the IUPAC name of [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 [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 123503999) is [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 [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 [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)=NC(COS(=O)(=O)N(C)C)c1nnc(C)n1-2.
What is the InChIKey of [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-UHFFFAOYSA-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.
What are the key properties of [6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate?
[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 [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 123503999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).