N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide

C25H32F2N4O4S — CID 134581327

IUPACN'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
SMILESCc1cc(-c2cccc(F)c2)cc(C(=O)NNS(=O)(=O)CC2CCCN(C(=O)CCN(C)C)C2)c1F
InChIInChI=1S/C25H32F2N4O4S/c1-17-12-20(19-7-4-8-21(26)13-19)14-22(24(17)27)25(33)28-29-36(34,35)16-18-6-5-10-31(15-18)23(32)9-11-30(2)3/h4,7-8,12-14,18,29H,5-6,9-11,15-16H2,1-3H3,(H,28,33)
InChIKeyJDUCZLXNONRABR-UHFFFAOYSA-N
MW522.62 g/mol
LogP2.69
Rot. Bonds9

About N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide

N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide (PubChem CID 134581327) has the molecular formula C25H32F2N4O4S and a molecular weight of 522.62 g/mol. Its IUPAC name is N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
PubChem CID134581327
Molecular FormulaC25H32F2N4O4S
Molecular Weight522.62 g/mol
Exact Mass522.21
IUPAC NameN'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
SMILESCc1cc(-c2cccc(F)c2)cc(C(=O)NNS(=O)(=O)CC2CCCN(C(=O)CCN(C)C)C2)c1F
InChIInChI=1S/C25H32F2N4O4S/c1-17-12-20(19-7-4-8-21(26)13-19)14-22(24(17)27)25(33)28-29-36(34,35)16-18-6-5-10-31(15-18)23(32)9-11-30(2)3/h4,7-8,12-14,18,29H,5-6,9-11,15-16H2,1-3H3,(H,28,33)
InChIKeyJDUCZLXNONRABR-UHFFFAOYSA-N
XLogP2.69
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 52.69
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-5-(3-fluorophenyl)-3-methyl-N'-[(1-propanoylpiperidin-3-yl)methylsulfonyl]benzohydrazide;molecular hydrogen
CID 142366515
2-fluoro-5-(3-fluorophenyl)-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-3-methylbenzohydrazide
CID 134581061
N'-(cyclohexylmethylsulfonyl)-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
CID 134581165
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
2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
CID 134581034
1-cyclohexyl-N-[2-[2-fluoro-5-(3-fluorophenyl)-3-methylphenyl]-2-oxoethyl]methanesulfonamide
CID 167684328
2-fluoro-N'-[[1-(2-hydroxyethyl)piperidin-4-yl]methylsulfonyl]-3-methyl-5-phenylbenzohydrazide
CID 134581031
1-(1-acetylpiperidin-4-yl)-N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]methanesulfonamide
CID 167556990
tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate
CID 167684332
2-fluoro-3-methyl-5-phenyl-N'-[1-(2-phenylethyl)azetidin-3-yl]sulfonylbenzohydrazide
CID 134581287
3,5-dichloro-N'-(cyclohexylmethylsulfonyl)-2-fluorobenzohydrazide
CID 134581051

Frequently Asked Questions

What is the IUPAC name of N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide?
The IUPAC name of N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide (CID 134581327) is N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide.
What is the SMILES notation for N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide?
The canonical SMILES for N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide is Cc1cc(-c2cccc(F)c2)cc(C(=O)NNS(=O)(=O)CC2CCCN(C(=O)CCN(C)C)C2)c1F.
What is the InChIKey of N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide?
The InChIKey is JDUCZLXNONRABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O4S/c1-17-12-20(19-7-4-8-21(26)13-19)14-22(24(17)27)25(33)28-29-36(34,35)16-18-6-5-10-31(15-18)23(32)9-11-30(2)3/h4,7-8,12-14,18,29H,5-6,9-11,15-16H2,1-3H3,(H,28,33).
What are the key properties of N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide?
N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide has a molecular weight of 522.62 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-[3-(dimethylamino)propanoyl]piperidin-3-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide is sourced from PubChem (CID 134581327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).