1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

C16H20F2N4O4S2 — CID 86266986

IUPAC1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)Cc3cc(F)ccc3F)CC2)cn1
InChIInChI=1S/C16H20F2N4O4S2/c1-20-11-15(10-19-20)28(25,26)22-6-2-5-21(7-8-22)27(23,24)12-13-9-14(17)3-4-16(13)18/h3-4,9-11H,2,5-8,12H2,1H3
InChIKeyRIYHZYUTYHUGGH-UHFFFAOYSA-N
MW434.49 g/mol
LogP0.92
Rot. Bonds5

About 1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (PubChem CID 86266986) has the molecular formula C16H20F2N4O4S2 and a molecular weight of 434.49 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
PubChem CID86266986
Molecular FormulaC16H20F2N4O4S2
Molecular Weight434.49 g/mol
Exact Mass434.09
IUPAC Name1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)Cc3cc(F)ccc3F)CC2)cn1
InChIInChI=1S/C16H20F2N4O4S2/c1-20-11-15(10-19-20)28(25,26)22-6-2-5-21(7-8-22)27(23,24)12-13-9-14(17)3-4-16(13)18/h3-4,9-11H,2,5-8,12H2,1H3
InChIKeyRIYHZYUTYHUGGH-UHFFFAOYSA-N
XLogP0.92
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (CID 86266986) is 1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is Cn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)Cc3cc(F)ccc3F)CC2)cn1.
What is the InChIKey of 1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The InChIKey is RIYHZYUTYHUGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O4S2/c1-20-11-15(10-19-20)28(25,26)22-6-2-5-21(7-8-22)27(23,24)12-13-9-14(17)3-4-16(13)18/h3-4,9-11H,2,5-8,12H2,1H3.
What are the key properties of 1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane has a molecular weight of 434.49 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methylsulfonyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 86266986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).