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

C21H21ClN4O4S — CID 118437925

IUPAC[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl ethanesulfonate
SMILESCCS(=O)(=O)OC[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIInChI=1S/C21H21ClN4O4S/c1-4-31(27,28)30-12-18-21-25-24-13(2)26(21)19-10-9-16(29-3)11-17(19)20(23-18)14-5-7-15(22)8-6-14/h5-11,18H,4,12H2,1-3H3/t18-/m0/s1
InChIKeyYVHHEUZAFNGTKI-SFHVURJKSA-N
MW460.94 g/mol
LogP3.50
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 ethanesulfonate

[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl ethanesulfonate (PubChem CID 118437925) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 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 ethanesulfonate.

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 ethanesulfonate
PubChem CID118437925
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl ethanesulfonate
SMILESCCS(=O)(=O)OC[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIInChI=1S/C21H21ClN4O4S/c1-4-31(27,28)30-12-18-21-25-24-13(2)26(21)19-10-9-16(29-3)11-17(19)20(23-18)14-5-7-15(22)8-6-14/h5-11,18H,4,12H2,1-3H3/t18-/m0/s1
InChIKeyYVHHEUZAFNGTKI-SFHVURJKSA-N
XLogP3.50
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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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 ethanesulfonate?
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 ethanesulfonate (CID 118437925) is [(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl ethanesulfonate.
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 ethanesulfonate?
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 ethanesulfonate is CCS(=O)(=O)OC[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21.
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 ethanesulfonate?
The InChIKey is YVHHEUZAFNGTKI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-4-31(27,28)30-12-18-21-25-24-13(2)26(21)19-10-9-16(29-3)11-17(19)20(23-18)14-5-7-15(22)8-6-14/h5-11,18H,4,12H2,1-3H3/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 ethanesulfonate?
[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl ethanesulfonate has a molecular weight of 460.94 g/mol, XLogP of 3.50, 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 ethanesulfonate is sourced from PubChem (CID 118437925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).