3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide

C19H21ClFN3O4S — CID 167076487

IUPAC3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CNCCO3)c2)c1
InChIInChI=1S/C19H21ClFN3O4S/c1-12-3-2-4-13(7-12)14-8-16(18(21)17(20)9-14)19(25)23-24-29(26,27)11-15-10-22-5-6-28-15/h2-4,7-9,15,22,24H,5-6,10-11H2,1H3,(H,23,25)
InChIKeyVTCJVHKNKNLWSK-UHFFFAOYSA-N
MW441.91 g/mol
LogP2.01
Rot. Bonds6

About 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide

3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide (PubChem CID 167076487) has the molecular formula C19H21ClFN3O4S and a molecular weight of 441.91 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide.

Molecular Properties

Compound Name3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide
PubChem CID167076487
Molecular FormulaC19H21ClFN3O4S
Molecular Weight441.91 g/mol
Exact Mass441.09
IUPAC Name3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CNCCO3)c2)c1
InChIInChI=1S/C19H21ClFN3O4S/c1-12-3-2-4-13(7-12)14-8-16(18(21)17(20)9-14)19(25)23-24-29(26,27)11-15-10-22-5-6-28-15/h2-4,7-9,15,22,24H,5-6,10-11H2,1H3,(H,23,25)
InChIKeyVTCJVHKNKNLWSK-UHFFFAOYSA-N
XLogP2.01
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 52.01
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

3-chloro-N'-[2-fluoro-5-(morpholine-4-sulfonyl)benzoyl]benzohydrazide
CID 2578698
3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076488
Tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate
CID 167076553
N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076556
3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide
CID 167076629
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide
CID 167076631
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide
CID 167076714
tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate
CID 167076746
3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 134581053
2-fluoro-3-methyl-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 134581179
N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076280
3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide
CID 167076283

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide?
The IUPAC name of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide (CID 167076487) is 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide.
What is the SMILES notation for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide?
The canonical SMILES for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CNCCO3)c2)c1.
What is the InChIKey of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide?
The InChIKey is VTCJVHKNKNLWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O4S/c1-12-3-2-4-13(7-12)14-8-16(18(21)17(20)9-14)19(25)23-24-29(26,27)11-15-10-22-5-6-28-15/h2-4,7-9,15,22,24H,5-6,10-11H2,1H3,(H,23,25).
What are the key properties of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide?
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide has a molecular weight of 441.91 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide is sourced from PubChem (CID 167076487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).