4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide

C19H18F5N3O3S — CID 26886262

IUPAC4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide
SMILESO=C(NNc1c(F)c(F)c(F)c(F)c1F)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H18F5N3O3S/c20-13-14(21)16(23)18(17(24)15(13)22)25-26-19(28)11-5-7-12(8-6-11)31(29,30)27-9-3-1-2-4-10-27/h5-8,25H,1-4,9-10H2,(H,26,28)
InChIKeyLXKZWEHORMWCLM-UHFFFAOYSA-N
MW463.43 g/mol
LogP3.70
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide

4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide (PubChem CID 26886262) has the molecular formula C19H18F5N3O3S and a molecular weight of 463.43 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide
PubChem CID26886262
Molecular FormulaC19H18F5N3O3S
Molecular Weight463.43 g/mol
Exact Mass463.10
IUPAC Name4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide
SMILESO=C(NNc1c(F)c(F)c(F)c(F)c1F)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H18F5N3O3S/c20-13-14(21)16(23)18(17(24)15(13)22)25-26-19(28)11-5-7-12(8-6-11)31(29,30)27-9-3-1-2-4-10-27/h5-8,25H,1-4,9-10H2,(H,26,28)
InChIKeyLXKZWEHORMWCLM-UHFFFAOYSA-N
XLogP3.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylsulfonylbenzohydrazide
CID 1140003
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
4-(azepan-1-ylsulfonyl)-N'-(benzenesulfonyl)benzohydrazide
CID 1428605
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
4-(azepan-1-ylsulfonyl)-N',N'-dimethylbenzohydrazide
CID 9163758
4-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)benzamide
CID 992235
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
4-(azepan-1-ylsulfonyl)-N-(5-chloro-2-fluorophenyl)benzamide
CID 8759383
4-(azepan-1-ylsulfonyl)-N-(3-fluorophenyl)benzamide
CID 2665307
1-(4-chlorophenyl)sulfonyl-N'-(4-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carbohydrazide
CID 3192879

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide (CID 26886262) is 4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide is O=C(NNc1c(F)c(F)c(F)c(F)c1F)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide?
The InChIKey is LXKZWEHORMWCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N3O3S/c20-13-14(21)16(23)18(17(24)15(13)22)25-26-19(28)11-5-7-12(8-6-11)31(29,30)27-9-3-1-2-4-10-27/h5-8,25H,1-4,9-10H2,(H,26,28).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide?
4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide has a molecular weight of 463.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N'-(2,3,4,5,6-pentafluorophenyl)benzohydrazide is sourced from PubChem (CID 26886262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).