2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide

C21H26FN3O3S — CID 134581224

IUPAC2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide
SMILESCc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)CC2CCCN(C)C2)c1F
InChIInChI=1S/C21H26FN3O3S/c1-15-11-18(17-8-4-3-5-9-17)12-19(20(15)22)21(26)23-24-29(27,28)14-16-7-6-10-25(2)13-16/h3-5,8-9,11-12,16,24H,6-7,10,13-14H2,1-2H3,(H,23,26)
InChIKeyBATCAPXYBZNPDS-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.71
Rot. Bonds6

About 2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide

2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide (PubChem CID 134581224) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide.

Molecular Properties

Compound Name2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide
PubChem CID134581224
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide
SMILESCc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)CC2CCCN(C)C2)c1F
InChIInChI=1S/C21H26FN3O3S/c1-15-11-18(17-8-4-3-5-9-17)12-19(20(15)22)21(26)23-24-29(27,28)14-16-7-6-10-25(2)13-16/h3-5,8-9,11-12,16,24H,6-7,10,13-14H2,1-2H3,(H,23,26)
InChIKeyBATCAPXYBZNPDS-UHFFFAOYSA-N
XLogP2.71
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
CID 134581031
2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen
CID 142366515
2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
CID 134581034
N'-(cyclohexylmethylsulfonyl)-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
CID 134581165
2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide
CID 134581061
N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
CID 134581327
2-fluoro-3-methyl-5-phenyl-N'-[1-(2-phenylethyl)azetidin-3-yl]sulfonylbenzohydrazide
CID 134581287
N'-[(2-chlorophenyl)methylsulfonyl]-2-fluoro-3-methyl-5-phenylbenzohydrazide
CID 134581313
2-fluoro-N'-[1-(2-hydroxyethyl)azetidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide
CID 142366380
1-(1-acetylpiperidin-4-yl)-N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]methanesulfonamide
CID 167556990
1-ethyl-N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]piperidine-3-sulfonamide
CID 167709101
tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate
CID 163697266

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide?
The IUPAC name of 2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide (CID 134581224) is 2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide.
What is the SMILES notation for 2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide?
The canonical SMILES for 2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide is Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)CC2CCCN(C)C2)c1F.
What is the InChIKey of 2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide?
The InChIKey is BATCAPXYBZNPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-15-11-18(17-8-4-3-5-9-17)12-19(20(15)22)21(26)23-24-29(27,28)14-16-7-6-10-25(2)13-16/h3-5,8-9,11-12,16,24H,6-7,10,13-14H2,1-2H3,(H,23,26).
What are the key properties of 2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide?
2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide has a molecular weight of 419.52 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide is sourced from PubChem (CID 134581224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).