8-chloro-N,N-dimethyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide

C24H28ClN5O3S — CID 46234274

IUPAC8-chloro-N,N-dimethyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide
SMILESCN(C)S(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccc3)CC2)C1
InChIInChI=1S/C24H28ClN5O3S/c1-28(2)34(31,32)29-15-18-14-19(25)10-13-22(18)30-23(16-29)26-27-24(30)17-8-11-21(12-9-17)33-20-6-4-3-5-7-20/h3-7,10,13-14,17,21H,8-9,11-12,15-16H2,1-2H3
InChIKeyWNZQFVSIYYJOIN-UHFFFAOYSA-N
MW502.04 g/mol
LogP4.15
Rot. Bonds5

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

8-chloro-N,N-dimethyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide (PubChem CID 46234274) has the molecular formula C24H28ClN5O3S and a molecular weight of 502.04 g/mol. Its IUPAC name is 8-chloro-N,N-dimethyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide.

Molecular Properties

Compound Name8-chloro-N,N-dimethyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide
PubChem CID46234274
Molecular FormulaC24H28ClN5O3S
Molecular Weight502.04 g/mol
Exact Mass501.16
IUPAC Name8-chloro-N,N-dimethyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide
SMILESCN(C)S(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccc3)CC2)C1
InChIInChI=1S/C24H28ClN5O3S/c1-28(2)34(31,32)29-15-18-14-19(25)10-13-22(18)30-23(16-29)26-27-24(30)17-8-11-21(12-9-17)33-20-6-4-3-5-7-20/h3-7,10,13-14,17,21H,8-9,11-12,15-16H2,1-2H3
InChIKeyWNZQFVSIYYJOIN-UHFFFAOYSA-N
XLogP4.15
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.04
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N,N-dimethyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide?
The IUPAC name of 8-chloro-N,N-dimethyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide (CID 46234274) is 8-chloro-N,N-dimethyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide.
What is the SMILES notation for 8-chloro-N,N-dimethyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide?
The canonical SMILES for 8-chloro-N,N-dimethyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide is CN(C)S(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccc3)CC2)C1.
What is the InChIKey of 8-chloro-N,N-dimethyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide?
The InChIKey is WNZQFVSIYYJOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3S/c1-28(2)34(31,32)29-15-18-14-19(25)10-13-22(18)30-23(16-29)26-27-24(30)17-8-11-21(12-9-17)33-20-6-4-3-5-7-20/h3-7,10,13-14,17,21H,8-9,11-12,15-16H2,1-2H3.
What are the key properties of 8-chloro-N,N-dimethyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide?
8-chloro-N,N-dimethyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide has a molecular weight of 502.04 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N,N-dimethyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide is sourced from PubChem (CID 46234274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).