2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

C20H26N4O3S — CID 53165392

IUPAC2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCC(c3cc4n(n3)CCCNC4=O)CC2)c(C)c1
InChIInChI=1S/C20H26N4O3S/c1-14-4-5-19(15(2)12-14)28(26,27)23-10-6-16(7-11-23)17-13-18-20(25)21-8-3-9-24(18)22-17/h4-5,12-13,16H,3,6-11H2,1-2H3,(H,21,25)
InChIKeyZWFVBGBHKNRQKO-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.20
Rot. Bonds3

About 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 53165392) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID53165392
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCC(c3cc4n(n3)CCCNC4=O)CC2)c(C)c1
InChIInChI=1S/C20H26N4O3S/c1-14-4-5-19(15(2)12-14)28(26,27)23-10-6-16(7-11-23)17-13-18-20(25)21-8-3-9-24(18)22-17/h4-5,12-13,16H,3,6-11H2,1-2H3,(H,21,25)
InChIKeyZWFVBGBHKNRQKO-UHFFFAOYSA-N
XLogP2.20
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (CID 53165392) is 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is Cc1ccc(S(=O)(=O)N2CCC(c3cc4n(n3)CCCNC4=O)CC2)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is ZWFVBGBHKNRQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-14-4-5-19(15(2)12-14)28(26,27)23-10-6-16(7-11-23)17-13-18-20(25)21-8-3-9-24(18)22-17/h4-5,12-13,16H,3,6-11H2,1-2H3,(H,21,25).
What are the key properties of 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?
2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 402.52 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 53165392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).