N-[[5-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide

C18H26N4O2S — CID 70734867

IUPACN-[[5-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
SMILESCc1ccc(C)c(CN2CCCn3nc(CNS(C)(=O)=O)cc3C2)c1
InChIInChI=1S/C18H26N4O2S/c1-14-5-6-15(2)16(9-14)12-21-7-4-8-22-18(13-21)10-17(20-22)11-19-25(3,23)24/h5-6,9-10,19H,4,7-8,11-13H2,1-3H3
InChIKeyFJNUMOIHBXQIJR-UHFFFAOYSA-N
MW362.50 g/mol
LogP1.96
Rot. Bonds5

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

N-[[5-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide (PubChem CID 70734867) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-[[5-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
PubChem CID70734867
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC NameN-[[5-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
SMILESCc1ccc(C)c(CN2CCCn3nc(CNS(C)(=O)=O)cc3C2)c1
InChIInChI=1S/C18H26N4O2S/c1-14-5-6-15(2)16(9-14)12-21-7-4-8-22-18(13-21)10-17(20-22)11-19-25(3,23)24/h5-6,9-10,19H,4,7-8,11-13H2,1-3H3
InChIKeyFJNUMOIHBXQIJR-UHFFFAOYSA-N
XLogP1.96
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide (CID 70734867) is N-[[5-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide is Cc1ccc(C)c(CN2CCCn3nc(CNS(C)(=O)=O)cc3C2)c1.
What is the InChIKey of N-[[5-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The InChIKey is FJNUMOIHBXQIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-14-5-6-15(2)16(9-14)12-21-7-4-8-22-18(13-21)10-17(20-22)11-19-25(3,23)24/h5-6,9-10,19H,4,7-8,11-13H2,1-3H3.
What are the key properties of N-[[5-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
N-[[5-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide has a molecular weight of 362.50 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 70734867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).