3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide

C18H23N5O2S — CID 70738414

IUPAC3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
SMILESCCCN1CCCn2nc(CNS(=O)(=O)c3cccc(C#N)c3)cc2C1
InChIInChI=1S/C18H23N5O2S/c1-2-7-22-8-4-9-23-17(14-22)11-16(21-23)13-20-26(24,25)18-6-3-5-15(10-18)12-19/h3,5-6,10-11,20H,2,4,7-9,13-14H2,1H3
InChIKeyMPAFPDMSIJSZTG-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.85
Rot. Bonds6

About 3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide

3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide (PubChem CID 70738414) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
PubChem CID70738414
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
SMILESCCCN1CCCn2nc(CNS(=O)(=O)c3cccc(C#N)c3)cc2C1
InChIInChI=1S/C18H23N5O2S/c1-2-7-22-8-4-9-23-17(14-22)11-16(21-23)13-20-26(24,25)18-6-3-5-15(10-18)12-19/h3,5-6,10-11,20H,2,4,7-9,13-14H2,1H3
InChIKeyMPAFPDMSIJSZTG-UHFFFAOYSA-N
XLogP1.85
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide (CID 70738414) is 3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide is CCCN1CCCn2nc(CNS(=O)(=O)c3cccc(C#N)c3)cc2C1.
What is the InChIKey of 3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide?
The InChIKey is MPAFPDMSIJSZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-2-7-22-8-4-9-23-17(14-22)11-16(21-23)13-20-26(24,25)18-6-3-5-15(10-18)12-19/h3,5-6,10-11,20H,2,4,7-9,13-14H2,1H3.
What are the key properties of 3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide?
3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide has a molecular weight of 373.48 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 70738414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).