1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

C17H23FN4O5S2 — CID 86266987

IUPAC1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1F
InChIInChI=1S/C17H23FN4O5S2/c1-3-27-17-6-5-14(11-16(17)18)28(23,24)21-7-4-8-22(10-9-21)29(25,26)15-12-19-20(2)13-15/h5-6,11-13H,3-4,7-10H2,1-2H3
InChIKeyDUNWZFAYYDEVKT-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.04
Rot. Bonds6

About 1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (PubChem CID 86266987) has the molecular formula C17H23FN4O5S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
PubChem CID86266987
Molecular FormulaC17H23FN4O5S2
Molecular Weight446.53 g/mol
Exact Mass446.11
IUPAC Name1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1F
InChIInChI=1S/C17H23FN4O5S2/c1-3-27-17-6-5-14(11-16(17)18)28(23,24)21-7-4-8-22(10-9-21)29(25,26)15-12-19-20(2)13-15/h5-6,11-13H,3-4,7-10H2,1-2H3
InChIKeyDUNWZFAYYDEVKT-UHFFFAOYSA-N
XLogP1.04
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (CID 86266987) is 1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1F.
What is the InChIKey of 1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The InChIKey is DUNWZFAYYDEVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O5S2/c1-3-27-17-6-5-14(11-16(17)18)28(23,24)21-7-4-8-22(10-9-21)29(25,26)15-12-19-20(2)13-15/h5-6,11-13H,3-4,7-10H2,1-2H3.
What are the key properties of 1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane has a molecular weight of 446.53 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-fluorophenyl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 86266987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).