N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide

C16H27N5O3S — CID 70745517

IUPACN-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide
SMILESCC(=O)N1CCCn2nc(CNS(=O)(=O)N3CCCCCC3)cc2C1
InChIInChI=1S/C16H27N5O3S/c1-14(22)19-7-6-10-21-16(13-19)11-15(18-21)12-17-25(23,24)20-8-4-2-3-5-9-20/h11,17H,2-10,12-13H2,1H3
InChIKeyJPQMQDXYQRIQQN-UHFFFAOYSA-N
MW369.49 g/mol
LogP0.85
Rot. Bonds4

About N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide

N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide (PubChem CID 70745517) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide
PubChem CID70745517
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC NameN-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide
SMILESCC(=O)N1CCCn2nc(CNS(=O)(=O)N3CCCCCC3)cc2C1
InChIInChI=1S/C16H27N5O3S/c1-14(22)19-7-6-10-21-16(13-19)11-15(18-21)12-17-25(23,24)20-8-4-2-3-5-9-20/h11,17H,2-10,12-13H2,1H3
InChIKeyJPQMQDXYQRIQQN-UHFFFAOYSA-N
XLogP0.85
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide?
The IUPAC name of N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide (CID 70745517) is N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide?
The canonical SMILES for N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide is CC(=O)N1CCCn2nc(CNS(=O)(=O)N3CCCCCC3)cc2C1.
What is the InChIKey of N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide?
The InChIKey is JPQMQDXYQRIQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-14(22)19-7-6-10-21-16(13-19)11-15(18-21)12-17-25(23,24)20-8-4-2-3-5-9-20/h11,17H,2-10,12-13H2,1H3.
What are the key properties of N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide?
N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide has a molecular weight of 369.49 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]azepane-1-sulfonamide is sourced from PubChem (CID 70745517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).