N-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C17H22N4O3S — CID 50971229

IUPACN-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)CCNC(=O)c2cc3n(n2)CCCNC3)cc1
InChIInChI=1S/C17H22N4O3S/c1-13-3-5-15(6-4-13)25(23,24)10-8-19-17(22)16-11-14-12-18-7-2-9-21(14)20-16/h3-6,11,18H,2,7-10,12H2,1H3,(H,19,22)
InChIKeyLJTKGGGMCONTDG-UHFFFAOYSA-N
MW362.46 g/mol
LogP0.89
Rot. Bonds5

About N-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 50971229) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID50971229
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)CCNC(=O)c2cc3n(n2)CCCNC3)cc1
InChIInChI=1S/C17H22N4O3S/c1-13-3-5-15(6-4-13)25(23,24)10-8-19-17(22)16-11-14-12-18-7-2-9-21(14)20-16/h3-6,11,18H,2,7-10,12H2,1H3,(H,19,22)
InChIKeyLJTKGGGMCONTDG-UHFFFAOYSA-N
XLogP0.89
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 50971229) is N-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1ccc(S(=O)(=O)CCNC(=O)c2cc3n(n2)CCCNC3)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is LJTKGGGMCONTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-13-3-5-15(6-4-13)25(23,24)10-8-19-17(22)16-11-14-12-18-7-2-9-21(14)20-16/h3-6,11,18H,2,7-10,12H2,1H3,(H,19,22).
What are the key properties of N-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfonylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 50971229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).