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

C22H28FN3O4S — CID 134581031

IUPAC2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
SMILESCc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)CC2CCN(CCO)CC2)c1F
InChIInChI=1S/C22H28FN3O4S/c1-16-13-19(18-5-3-2-4-6-18)14-20(21(16)23)22(28)24-25-31(29,30)15-17-7-9-26(10-8-17)11-12-27/h2-6,13-14,17,25,27H,7-12,15H2,1H3,(H,24,28)
InChIKeyRIFCDDAWKWFYTI-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.07
Rot. Bonds8

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

2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide (PubChem CID 134581031) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide.

Molecular Properties

Compound Name2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
PubChem CID134581031
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
SMILESCc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)CC2CCN(CCO)CC2)c1F
InChIInChI=1S/C22H28FN3O4S/c1-16-13-19(18-5-3-2-4-6-18)14-20(21(16)23)22(28)24-25-31(29,30)15-17-7-9-26(10-8-17)11-12-27/h2-6,13-14,17,25,27H,7-12,15H2,1H3,(H,24,28)
InChIKeyRIFCDDAWKWFYTI-UHFFFAOYSA-N
XLogP2.07
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.07
H-Bond Donors ≤ 53
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-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
CID 134581034
2-fluoro-3-methyl-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]-5-phenylbenzohydrazide
CID 134581224
N'-ethylsulfonyl-2-fluoro-3-methyl-5-phenylbenzohydrazide
CID 134581312
N'-(cyclohexylmethylsulfonyl)-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
CID 134581165
2-fluoro-N'-[1-(2-hydroxyethyl)azetidin-3-yl]sulfanyl-3-methyl-5-phenylbenzohydrazide
CID 142366380
2-fluoro-3-methyl-5-phenyl-N'-[1-(2-phenylethyl)azetidin-3-yl]sulfonylbenzohydrazide
CID 134581287
1-(1-acetylpiperidin-4-yl)-N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]methanesulfonamide
CID 167556990
2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide
CID 134581061
2-fluoro-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen
CID 142366515
N'-[(2-chlorophenyl)methylsulfonyl]-2-fluoro-3-methyl-5-phenylbenzohydrazide
CID 134581313
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'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
CID 134581327

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide?
The IUPAC name of 2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide (CID 134581031) is 2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide.
What is the SMILES notation for 2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide?
The canonical SMILES for 2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide is Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)CC2CCN(CCO)CC2)c1F.
What is the InChIKey of 2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide?
The InChIKey is RIFCDDAWKWFYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-16-13-19(18-5-3-2-4-6-18)14-20(21(16)23)22(28)24-25-31(29,30)15-17-7-9-26(10-8-17)11-12-27/h2-6,13-14,17,25,27H,7-12,15H2,1H3,(H,24,28).
What are the key properties of 2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide?
2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide has a molecular weight of 449.55 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide is sourced from PubChem (CID 134581031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).