8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid

C22H23ClN4O4S — CID 141433487

IUPAC8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid
SMILESO=S(=O)(O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccc3)CC2)C1
InChIInChI=1S/C22H23ClN4O4S/c23-17-8-11-20-16(12-17)13-26(32(28,29)30)14-21-24-25-22(27(20)21)15-6-9-19(10-7-15)31-18-4-2-1-3-5-18/h1-5,8,11-12,15,19H,6-7,9-10,13-14H2,(H,28,29,30)
InChIKeyXOQCKPOQVVZEER-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.14
Rot. Bonds4

About 8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid

8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid (PubChem CID 141433487) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is 8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid.

Molecular Properties

Compound Name8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid
PubChem CID141433487
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid
SMILESO=S(=O)(O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccc3)CC2)C1
InChIInChI=1S/C22H23ClN4O4S/c23-17-8-11-20-16(12-17)13-26(32(28,29)30)14-21-24-25-22(27(20)21)15-6-9-19(10-7-15)31-18-4-2-1-3-5-18/h1-5,8,11-12,15,19H,6-7,9-10,13-14H2,(H,28,29,30)
InChIKeyXOQCKPOQVVZEER-UHFFFAOYSA-N
XLogP4.14
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid?
The IUPAC name of 8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid (CID 141433487) is 8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid.
What is the SMILES notation for 8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid?
The canonical SMILES for 8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid is O=S(=O)(O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccc3)CC2)C1.
What is the InChIKey of 8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid?
The InChIKey is XOQCKPOQVVZEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c23-17-8-11-20-16(12-17)13-26(32(28,29)30)14-21-24-25-22(27(20)21)15-6-9-19(10-7-15)31-18-4-2-1-3-5-18/h1-5,8,11-12,15,19H,6-7,9-10,13-14H2,(H,28,29,30).
What are the key properties of 8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid?
8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid has a molecular weight of 474.97 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid is sourced from PubChem (CID 141433487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).