1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone

C18H24N4O5S2 — CID 91816888

IUPAC1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c1
InChIInChI=1S/C18H24N4O5S2/c1-13-18(14(2)20-19-13)29(26,27)22-9-5-8-21(10-11-22)28(24,25)17-7-4-6-16(12-17)15(3)23/h4,6-7,12H,5,8-11H2,1-3H3,(H,19,20)
InChIKeyUXOXNMZFVJSGDP-UHFFFAOYSA-N
MW440.55 g/mol
LogP1.31
Rot. Bonds5

About 1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone

1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone (PubChem CID 91816888) has the molecular formula C18H24N4O5S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone
PubChem CID91816888
Molecular FormulaC18H24N4O5S2
Molecular Weight440.55 g/mol
Exact Mass440.12
IUPAC Name1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c1
InChIInChI=1S/C18H24N4O5S2/c1-13-18(14(2)20-19-13)29(26,27)22-9-5-8-21(10-11-22)28(24,25)17-7-4-6-16(12-17)15(3)23/h4,6-7,12H,5,8-11H2,1-3H3,(H,19,20)
InChIKeyUXOXNMZFVJSGDP-UHFFFAOYSA-N
XLogP1.31
TPSA120.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone
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1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone
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1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
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3-pyrrolidin-1-ylsulfonylbenzoyl chloride
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone (CID 91816888) is 1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c1.
What is the InChIKey of 1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone?
The InChIKey is UXOXNMZFVJSGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S2/c1-13-18(14(2)20-19-13)29(26,27)22-9-5-8-21(10-11-22)28(24,25)17-7-4-6-16(12-17)15(3)23/h4,6-7,12H,5,8-11H2,1-3H3,(H,19,20).
What are the key properties of 1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone?
1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone has a molecular weight of 440.55 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 91816888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).