1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane

C10H18N4O4S2 — CID 47206241

IUPAC1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane
SMILESCn1cc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1
InChIInChI=1S/C10H18N4O4S2/c1-12-9-10(8-11-12)20(17,18)14-5-3-4-13(6-7-14)19(2,15)16/h8-9H,3-7H2,1-2H3
InChIKeyTYAFIOQXEKYXHI-UHFFFAOYSA-N
MW322.41 g/mol
LogP-0.92
Rot. Bonds3

About 1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane

1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane (PubChem CID 47206241) has the molecular formula C10H18N4O4S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane
PubChem CID47206241
Molecular FormulaC10H18N4O4S2
Molecular Weight322.41 g/mol
Exact Mass322.08
IUPAC Name1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane
SMILESCn1cc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1
InChIInChI=1S/C10H18N4O4S2/c1-12-9-10(8-11-12)20(17,18)14-5-3-4-13(6-7-14)19(2,15)16/h8-9H,3-7H2,1-2H3
InChIKeyTYAFIOQXEKYXHI-UHFFFAOYSA-N
XLogP-0.92
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
CID 141430347
4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine
CID 91629454
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022437
1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
CID 86266983
2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]acetonitrile
CID 63337013
4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one
CID 62898950
1-(1-methylpyrazol-4-yl)sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 17022440
2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile
CID 63341182
1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 110799587
1-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazole-4-sulfonamide
CID 71806786
3-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 91629403
(1S)-1-[(3S)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]ethanamine
CID 124553890

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane (CID 47206241) is 1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane is Cn1cc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane?
The InChIKey is TYAFIOQXEKYXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O4S2/c1-12-9-10(8-11-12)20(17,18)14-5-3-4-13(6-7-14)19(2,15)16/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane?
1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane has a molecular weight of 322.41 g/mol, XLogP of -0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 47206241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).