2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide

C23H28FN3O5S — CID 134581034

IUPAC2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
SMILESCOCC(=O)N1CCC(CS(=O)(=O)NNC(=O)c2cc(-c3ccccc3)cc(C)c2F)CC1
InChIInChI=1S/C23H28FN3O5S/c1-16-12-19(18-6-4-3-5-7-18)13-20(22(16)24)23(29)25-26-33(30,31)15-17-8-10-27(11-9-17)21(28)14-32-2/h3-7,12-13,17,26H,8-11,14-15H2,1-2H3,(H,25,29)
InChIKeyJMJBMEYPNWYMJM-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.25
Rot. Bonds8

About 2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide

2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide (PubChem CID 134581034) has the molecular formula C23H28FN3O5S and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide.

Molecular Properties

Compound Name2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
PubChem CID134581034
Molecular FormulaC23H28FN3O5S
Molecular Weight477.56 g/mol
Exact Mass477.17
IUPAC Name2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
SMILESCOCC(=O)N1CCC(CS(=O)(=O)NNC(=O)c2cc(-c3ccccc3)cc(C)c2F)CC1
InChIInChI=1S/C23H28FN3O5S/c1-16-12-19(18-6-4-3-5-7-18)13-20(22(16)24)23(29)25-26-33(30,31)15-17-8-10-27(11-9-17)21(28)14-32-2/h3-7,12-13,17,26H,8-11,14-15H2,1-2H3,(H,25,29)
InChIKeyJMJBMEYPNWYMJM-UHFFFAOYSA-N
XLogP2.25
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide
CID 134581061
2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide
CID 134581224
tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate
CID 163697266
N'-ethylsulfonyl-2-fluoro-3-methyl-5-phenylbenzohydrazide
CID 134581312
N'-(cyclohexylmethylsulfonyl)-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
CID 134581165
1-(1-acetylpiperidin-4-yl)-N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]methanesulfonamide
CID 167556990
2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen
CID 142366515
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
tert-butyl 4-[2-(2-fluoro-3-methyl-5-phenylbenzoyl)hydrazinyl]sulfanylpiperidine-1-carboxylate
CID 142366186
tert-butyl 4-[[2-[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]hydrazinyl]sulfanylmethyl]piperidine-1-carboxylate
CID 142366256

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide?
The IUPAC name of 2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide (CID 134581034) is 2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide.
What is the SMILES notation for 2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide?
The canonical SMILES for 2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide is COCC(=O)N1CCC(CS(=O)(=O)NNC(=O)c2cc(-c3ccccc3)cc(C)c2F)CC1.
What is the InChIKey of 2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide?
The InChIKey is JMJBMEYPNWYMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O5S/c1-16-12-19(18-6-4-3-5-7-18)13-20(22(16)24)23(29)25-26-33(30,31)15-17-8-10-27(11-9-17)21(28)14-32-2/h3-7,12-13,17,26H,8-11,14-15H2,1-2H3,(H,25,29).
What are the key properties of 2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide?
2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide has a molecular weight of 477.56 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide is sourced from PubChem (CID 134581034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).