3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

C18H24N4O5S2 — CID 86266953

IUPAC3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)CCS(=O)(=O)c3ccccc3)CC2)cn1
InChIInChI=1S/C18H24N4O5S2/c1-20-15-17(14-19-20)29(26,27)22-10-5-9-21(11-12-22)18(23)8-13-28(24,25)16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3
InChIKeyFJCVCENHORWILG-UHFFFAOYSA-N
MW440.55 g/mol
LogP0.51
Rot. Bonds6

About 3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (PubChem CID 86266953) has the molecular formula C18H24N4O5S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
PubChem CID86266953
Molecular FormulaC18H24N4O5S2
Molecular Weight440.55 g/mol
Exact Mass440.12
IUPAC Name3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)CCS(=O)(=O)c3ccccc3)CC2)cn1
InChIInChI=1S/C18H24N4O5S2/c1-20-15-17(14-19-20)29(26,27)22-10-5-9-21(11-12-22)18(23)8-13-28(24,25)16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3
InChIKeyFJCVCENHORWILG-UHFFFAOYSA-N
XLogP0.51
TPSA109.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(phenylsulfonyl)-N-(3-pyrazolylpropyl)propanamide
CID 19585201
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3-(Benzenesulfonyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)propan-1-one
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2-((4-fluorophenyl)thio)-1-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)ethanone
CID 91629415
2-(benzylthio)-1-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)ethanone
CID 86266940
2-(4-(isopropylthio)phenyl)-1-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)ethanone
CID 86266954
8-(Benzenesulfonyl)-1-[(1-ethyl-1H-pyrazol-4-YL)sulfonyl]-1,4,8-triazacycloundecan-5-one
CID 110200960
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CID 31794246
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-(4-fluorophenyl)sulfonylpropanamide
CID 49087216
2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 55828674
2-(3,4-difluorophenyl)sulfonyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 72024473
2-(4-fluorophenyl)sulfonyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 72024477

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (CID 86266953) is 3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is Cn1cc(S(=O)(=O)N2CCCN(C(=O)CCS(=O)(=O)c3ccccc3)CC2)cn1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is FJCVCENHORWILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S2/c1-20-15-17(14-19-20)29(26,27)22-10-5-9-21(11-12-22)18(23)8-13-28(24,25)16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 440.55 g/mol, XLogP of 0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 86266953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).