2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide

C20H24FN3O3S — CID 167076279

IUPAC2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide
SMILESCc1cccc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCNC3)c2)c1
InChIInChI=1S/C20H24FN3O3S/c1-13-4-3-5-16(8-13)17-9-14(2)19(21)18(10-17)20(25)23-24-28(26,27)12-15-6-7-22-11-15/h3-5,8-10,15,22,24H,6-7,11-12H2,1-2H3,(H,23,25)
InChIKeyLMHBARNCJWPLJX-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.28
Rot. Bonds6

About 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide

2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide (PubChem CID 167076279) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide
PubChem CID167076279
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide
SMILESCc1cccc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCNC3)c2)c1
InChIInChI=1S/C20H24FN3O3S/c1-13-4-3-5-16(8-13)17-9-14(2)19(21)18(10-17)20(25)23-24-28(26,27)12-15-6-7-22-11-15/h3-5,8-10,15,22,24H,6-7,11-12H2,1-2H3,(H,23,25)
InChIKeyLMHBARNCJWPLJX-UHFFFAOYSA-N
XLogP2.28
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-fluorophenyl)sulfonyl-3-propan-2-ylbenzohydrazide
CID 124132211
2-fluoro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
CID 3443855
Tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate
CID 134581174
N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076556
2-fluoro-4-(4-methylphenyl)-N-(2-sulfamoylethyl)benzamide
CID 53580213
3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 134581053
2-fluoro-3-methyl-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 134581179
2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide
CID 167076281
3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide
CID 167076283
Tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate
CID 167076484
3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076492
2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 167076554

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide?
The IUPAC name of 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide (CID 167076279) is 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide.
What is the SMILES notation for 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide?
The canonical SMILES for 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide is Cc1cccc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCNC3)c2)c1.
What is the InChIKey of 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide?
The InChIKey is LMHBARNCJWPLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-13-4-3-5-16(8-13)17-9-14(2)19(21)18(10-17)20(25)23-24-28(26,27)12-15-6-7-22-11-15/h3-5,8-10,15,22,24H,6-7,11-12H2,1-2H3,(H,23,25).
What are the key properties of 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide?
2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide has a molecular weight of 405.50 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide is sourced from PubChem (CID 167076279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).