N'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide

C25H32F2N4O4S — CID 134580953

IUPACN'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
SMILESCc1cc(-c2cccc(F)c2)cc(C(=O)NNS(=O)(=O)CC2CCN(C(=O)CCN(C)C)CC2)c1F
InChIInChI=1S/C25H32F2N4O4S/c1-17-13-20(19-5-4-6-21(26)14-19)15-22(24(17)27)25(33)28-29-36(34,35)16-18-7-11-31(12-8-18)23(32)9-10-30(2)3/h4-6,13-15,18,29H,7-12,16H2,1-3H3,(H,28,33)
InChIKeyAGZBYWOAGLOFKH-UHFFFAOYSA-N
MW522.62 g/mol
LogP2.69
Rot. Bonds9

About N'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide

N'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide (PubChem CID 134580953) has the molecular formula C25H32F2N4O4S and a molecular weight of 522.62 g/mol. Its IUPAC name is N'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
PubChem CID134580953
Molecular FormulaC25H32F2N4O4S
Molecular Weight522.62 g/mol
Exact Mass522.21
IUPAC NameN'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
SMILESCc1cc(-c2cccc(F)c2)cc(C(=O)NNS(=O)(=O)CC2CCN(C(=O)CCN(C)C)CC2)c1F
InChIInChI=1S/C25H32F2N4O4S/c1-17-13-20(19-5-4-6-21(26)14-19)15-22(24(17)27)25(33)28-29-36(34,35)16-18-7-11-31(12-8-18)23(32)9-10-30(2)3/h4-6,13-15,18,29H,7-12,16H2,1-3H3,(H,28,33)
InChIKeyAGZBYWOAGLOFKH-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

N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-2-fluorobenzohydrazide
CID 4877378
4-[[3-(4-ethylsulfonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 124221290
Tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate
CID 134581174
1-(2,6-difluoro-3-methylbenzoyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide
CID 49791235
2-fluoro-3-methyl-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 134581179
2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide
CID 167076279
2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide
CID 167076281
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
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide
CID 167076711
Tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate
CID 167076747

Frequently Asked Questions

What is the IUPAC name of N'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide?
The IUPAC name of N'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide (CID 134580953) is N'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide.
What is the SMILES notation for N'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide?
The canonical SMILES for N'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide is Cc1cc(-c2cccc(F)c2)cc(C(=O)NNS(=O)(=O)CC2CCN(C(=O)CCN(C)C)CC2)c1F.
What is the InChIKey of N'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide?
The InChIKey is AGZBYWOAGLOFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O4S/c1-17-13-20(19-5-4-6-21(26)14-19)15-22(24(17)27)25(33)28-29-36(34,35)16-18-7-11-31(12-8-18)23(32)9-10-30(2)3/h4-6,13-15,18,29H,7-12,16H2,1-3H3,(H,28,33).
What are the key properties of N'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide?
N'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-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-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide is sourced from PubChem (CID 134580953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).