benzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C17H22N4O4S — CID 170622172

IUPACbenzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCN(C)S(=O)(=O)c1cc2n(n1)CCCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C17H22N4O4S/c1-19(2)26(23,24)16-11-15-12-20(9-6-10-21(15)18-16)17(22)25-13-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3
InChIKeyUDQCJNQOXDXRAQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.68
Rot. Bonds4

About benzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

benzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 170622172) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is benzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID170622172
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Namebenzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCN(C)S(=O)(=O)c1cc2n(n1)CCCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C17H22N4O4S/c1-19(2)26(23,24)16-11-15-12-20(9-6-10-21(15)18-16)17(22)25-13-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3
InChIKeyUDQCJNQOXDXRAQ-UHFFFAOYSA-N
XLogP1.68
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-carbamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 75365747
(3,5-dimethylphenyl)methyl 2-[methoxy(methyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 160850932
(3,5-dimethylphenyl)methyl 2-carbonochloridoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 157140849
benzyl piperidine-1-carboxylate
CID 158057698
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700504
(4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
CID 86706495
(3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 158098858
(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345838
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2-[[(3-ethoxy-3-oxopropyl)amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 53397606
benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 101463739
2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid
CID 167730556

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of benzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 170622172) is benzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for benzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for benzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CN(C)S(=O)(=O)c1cc2n(n1)CCCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is UDQCJNQOXDXRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-19(2)26(23,24)16-11-15-12-20(9-6-10-21(15)18-16)17(22)25-13-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3.
What are the key properties of benzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
benzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(dimethylsulfamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 170622172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).