1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride

C18H25ClN4O3S — CID 71790559

IUPAC1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCCN(CCn3cccn3)CC2)c1.Cl
InChIInChI=1S/C18H24N4O3S.ClH/c1-16(23)17-5-2-6-18(15-17)26(24,25)22-10-4-8-20(12-14-22)11-13-21-9-3-7-19-21;/h2-3,5-7,9,15H,4,8,10-14H2,1H3;1H
InChIKeyIAPHTYXGISUXII-UHFFFAOYSA-N
MW412.94 g/mol
LogP1.90
Rot. Bonds6

About 1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride

1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride (PubChem CID 71790559) has the molecular formula C18H25ClN4O3S and a molecular weight of 412.94 g/mol. Its IUPAC name is 1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride
PubChem CID71790559
Molecular FormulaC18H25ClN4O3S
Molecular Weight412.94 g/mol
Exact Mass412.13
IUPAC Name1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCCN(CCn3cccn3)CC2)c1.Cl
InChIInChI=1S/C18H24N4O3S.ClH/c1-16(23)17-5-2-6-18(15-17)26(24,25)22-10-4-8-20(12-14-22)11-13-21-9-3-7-19-21;/h2-3,5-7,9,15H,4,8,10-14H2,1H3;1H
InChIKeyIAPHTYXGISUXII-UHFFFAOYSA-N
XLogP1.90
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)(2-(trifluoromethyl)phenyl)methanone
CID 91629411
4-(4-(2-(1H-pyrazol-1-yl)ethyl)piperazine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 52907347
1-(3-((4-((1H-pyrazol-1-yl)methyl)piperidin-1-yl)sulfonyl)phenyl)ethanone
CID 71781202
1-(3-((4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)piperazin-1-yl)sulfonyl)phenyl)ethanone
CID 71783872
3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
CID 72879691
5-(diethylsulfamoyl)-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide
CID 60540392
1-(2-(1H-pyrazol-1-yl)ethyl)-4-((3-(trifluoromethyl)phenyl)sulfonyl)-1,4-diazepane hydrochloride
CID 71790563
5-(aminosulfonyl)-2-fluoro-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 72871217
5-(aminosulfonyl)-2-fluoro-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
CID 74242651
(2-Fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 78876767
3-acetyl-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)benzenesulfonamide
CID 90588711
(2,6-difluorophenyl)(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)methanone
CID 91629409

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride (CID 71790559) is 1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride is CC(=O)c1cccc(S(=O)(=O)N2CCCN(CCn3cccn3)CC2)c1.Cl.
What is the InChIKey of 1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride?
The InChIKey is IAPHTYXGISUXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S.ClH/c1-16(23)17-5-2-6-18(15-17)26(24,25)22-10-4-8-20(12-14-22)11-13-21-9-3-7-19-21;/h2-3,5-7,9,15H,4,8,10-14H2,1H3;1H.
What are the key properties of 1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride?
1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride has a molecular weight of 412.94 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 71790559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).