2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide

C18H22FN3O3S — CID 167076281

IUPAC2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide
SMILESCNCCCS(=O)(=O)NNC(=O)c1cc(-c2cccc(C)c2)ccc1F
InChIInChI=1S/C18H22FN3O3S/c1-13-5-3-6-14(11-13)15-7-8-17(19)16(12-15)18(23)21-22-26(24,25)10-4-9-20-2/h3,5-8,11-12,20,22H,4,9-10H2,1-2H3,(H,21,23)
InChIKeyTVYUNFZNOPLGJN-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.97
Rot. Bonds8

About 2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide

2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide (PubChem CID 167076281) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide.

Molecular Properties

Compound Name2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide
PubChem CID167076281
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide
SMILESCNCCCS(=O)(=O)NNC(=O)c1cc(-c2cccc(C)c2)ccc1F
InChIInChI=1S/C18H22FN3O3S/c1-13-5-3-6-14(11-13)15-7-8-17(19)16(12-15)18(23)21-22-26(24,25)10-4-9-20-2/h3,5-8,11-12,20,22H,4,9-10H2,1-2H3,(H,21,23)
InChIKeyTVYUNFZNOPLGJN-UHFFFAOYSA-N
XLogP1.97
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
CID 124132190
(1,1'-Biphenyl)-3-carboxylic acid, 4-fluoro-5-methyl-, 2-(phenylsulfonyl)hydrazide
CID 133053564
N'-(4-Fluorobiphenyl-3-carbonyl)benzenesulfonohydrazide
CID 134581360
4-{4-[(2R)-2-fluoro-1-(propane-2-sulfonamido)propan-2-yl]phenyl}-N-methylbenzamide
CID 9952446
N'-(benzenesulfonyl)-3-(3-fluorophenyl)benzohydrazide
CID 124132127
N'-(2-fluorophenyl)sulfonyl-3-phenylbenzohydrazide
CID 124132147
N'-(2-fluorophenyl)sulfonyl-3-methylbenzohydrazide
CID 124132152
3-ethyl-N'-(2-fluorophenyl)sulfonylbenzohydrazide
CID 124132175
N'-(2-fluorophenyl)sulfonyl-3-propan-2-ylbenzohydrazide
CID 124132211
N'-(benzenesulfonyl)-2-fluoro-3-methylbenzohydrazide
CID 134581445
N'-(2-fluorophenyl)sulfonyl-3-propylbenzohydrazide
CID 135298632
N'-(benzenesulfonyl)-3-(2-fluorophenyl)benzohydrazide
CID 135298710

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide?
The IUPAC name of 2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide (CID 167076281) is 2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide.
What is the SMILES notation for 2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide?
The canonical SMILES for 2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide is CNCCCS(=O)(=O)NNC(=O)c1cc(-c2cccc(C)c2)ccc1F.
What is the InChIKey of 2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide?
The InChIKey is TVYUNFZNOPLGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-13-5-3-6-14(11-13)15-7-8-17(19)16(12-15)18(23)21-22-26(24,25)10-4-9-20-2/h3,5-8,11-12,20,22H,4,9-10H2,1-2H3,(H,21,23).
What are the key properties of 2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide?
2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide has a molecular weight of 379.46 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide is sourced from PubChem (CID 167076281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).