2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone

C17H21FN4O3S2 — CID 91629415

IUPAC2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)CSc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C17H21FN4O3S2/c1-20-12-16(11-19-20)27(24,25)22-8-2-7-21(9-10-22)17(23)13-26-15-5-3-14(18)4-6-15/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyDUOOKJBMCCJCHH-UHFFFAOYSA-N
MW412.51 g/mol
LogP1.57
Rot. Bonds5

About 2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (PubChem CID 91629415) has the molecular formula C17H21FN4O3S2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
PubChem CID91629415
Molecular FormulaC17H21FN4O3S2
Molecular Weight412.51 g/mol
Exact Mass412.10
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)CSc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C17H21FN4O3S2/c1-20-12-16(11-19-20)27(24,25)22-8-2-7-21(9-10-22)17(23)13-26-15-5-3-14(18)4-6-15/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyDUOOKJBMCCJCHH-UHFFFAOYSA-N
XLogP1.57
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (CID 91629415) is 2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is Cn1cc(S(=O)(=O)N2CCCN(C(=O)CSc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is DUOOKJBMCCJCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3S2/c1-20-12-16(11-19-20)27(24,25)22-8-2-7-21(9-10-22)17(23)13-26-15-5-3-14(18)4-6-15/h3-6,11-12H,2,7-10,13H2,1H3.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 412.51 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 91629415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).