2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone

C18H22N4O5S — CID 91629424

IUPAC2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)cn1
InChIInChI=1S/C18H22N4O5S/c1-20-12-15(11-19-20)28(24,25)22-6-2-5-21(7-8-22)18(23)10-14-3-4-16-17(9-14)27-13-26-16/h3-4,9,11-12H,2,5-8,10,13H2,1H3
InChIKeyKOTZLGMTGJPFGB-UHFFFAOYSA-N
MW406.46 g/mol
LogP0.61
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (PubChem CID 91629424) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
PubChem CID91629424
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)cn1
InChIInChI=1S/C18H22N4O5S/c1-20-12-15(11-19-20)28(24,25)22-6-2-5-21(7-8-22)18(23)10-14-3-4-16-17(9-14)27-13-26-16/h3-4,9,11-12H,2,5-8,10,13H2,1H3
InChIKeyKOTZLGMTGJPFGB-UHFFFAOYSA-N
XLogP0.61
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone 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

3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 31850462
2-(3,4-Dimethoxyphenyl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 53620400
3-(1,3-Benzodioxol-5-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 53625479
(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)(4-(trifluoromethoxy)phenyl)methanone
CID 86266965
N-(3,4-dimethoxybenzyl)-4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepane-1-carboxamide
CID 91629443
4-((3-(benzo[d][1,3]dioxol-5-yl)pyrrolidin-1-yl)sulfonyl)-1-methyl-1H-pyrazole
CID 91630790
2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 164632901
(3-fluoro-4-methoxyphenyl)(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)methanone
CID 91629433
2,2-difluoro-N-[2-[(1-methylpyrazol-4-yl)sulfonylamino]-1-phenylethyl]-1,3-benzodioxole-5-carboxamide
CID 167906832
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1-ethylpyrazole-4-sulfonamide
CID 16673989
3-(Azepane-1-sulfonyl)-N-[(2H-1,3-benzodioxol-5-YL)methyl]-1-methyl-1H-pyrazole-4-carboxamide
CID 53142926
N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzodioxole-5-carboxamide
CID 56738292

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (CID 91629424) is 2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is Cn1cc(S(=O)(=O)N2CCCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)cn1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is KOTZLGMTGJPFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-20-12-15(11-19-20)28(24,25)22-6-2-5-21(7-8-22)18(23)10-14-3-4-16-17(9-14)27-13-26-16/h3-4,9,11-12H,2,5-8,10,13H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 406.46 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 91629424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).