1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

C15H24N6O4S2 — CID 86266992

IUPAC1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCCn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)nc1C
InChIInChI=1S/C15H24N6O4S2/c1-4-19-12-15(17-13(19)2)27(24,25)21-7-5-6-20(8-9-21)26(22,23)14-10-16-18(3)11-14/h10-12H,4-9H2,1-3H3
InChIKeyABHHMTVUDQSFMI-UHFFFAOYSA-N
MW416.53 g/mol
LogP0.03
Rot. Bonds5

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

1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (PubChem CID 86266992) has the molecular formula C15H24N6O4S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
PubChem CID86266992
Molecular FormulaC15H24N6O4S2
Molecular Weight416.53 g/mol
Exact Mass416.13
IUPAC Name1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCCn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)nc1C
InChIInChI=1S/C15H24N6O4S2/c1-4-19-12-15(17-13(19)2)27(24,25)21-7-5-6-20(8-9-21)26(22,23)14-10-16-18(3)11-14/h10-12H,4-9H2,1-3H3
InChIKeyABHHMTVUDQSFMI-UHFFFAOYSA-N
XLogP0.03
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (CID 86266992) is 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is CCn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)nc1C.
What is the InChIKey of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The InChIKey is ABHHMTVUDQSFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O4S2/c1-4-19-12-15(17-13(19)2)27(24,25)21-7-5-6-20(8-9-21)26(22,23)14-10-16-18(3)11-14/h10-12H,4-9H2,1-3H3.
What are the key properties of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane has a molecular weight of 416.53 g/mol, XLogP of 0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 86266992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).