1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane

C17H24N4O5S2 — CID 91629452

IUPAC1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane
SMILESCn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)CCOc3ccccc3)CC2)cn1
InChIInChI=1S/C17H24N4O5S2/c1-19-15-17(14-18-19)28(24,25)21-9-5-8-20(10-11-21)27(22,23)13-12-26-16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3
InChIKeyVTSYLMXFWNXKPO-UHFFFAOYSA-N
MW428.54 g/mol
LogP0.53
Rot. Bonds7

About 1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane

1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane (PubChem CID 91629452) has the molecular formula C17H24N4O5S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane
PubChem CID91629452
Molecular FormulaC17H24N4O5S2
Molecular Weight428.54 g/mol
Exact Mass428.12
IUPAC Name1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane
SMILESCn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)CCOc3ccccc3)CC2)cn1
InChIInChI=1S/C17H24N4O5S2/c1-19-15-17(14-18-19)28(24,25)21-9-5-8-20(10-11-21)27(22,23)13-12-26-16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3
InChIKeyVTSYLMXFWNXKPO-UHFFFAOYSA-N
XLogP0.53
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane?
The IUPAC name of 1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane (CID 91629452) is 1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane is Cn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)CCOc3ccccc3)CC2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane?
The InChIKey is VTSYLMXFWNXKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S2/c1-19-15-17(14-18-19)28(24,25)21-9-5-8-20(10-11-21)27(22,23)13-12-26-16-6-3-2-4-7-16/h2-4,6-7,14-15H,5,8-13H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane?
1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane has a molecular weight of 428.54 g/mol, XLogP of 0.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)sulfonyl-4-(2-phenoxyethylsulfonyl)-1,4-diazepane is sourced from PubChem (CID 91629452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).