3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide

C18H21ClFN3O3S — CID 167076283

IUPAC3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide
SMILESCNCCCS(=O)(=O)NNC(=O)c1cc(-c2cccc(C)c2)cc(Cl)c1F
InChIInChI=1S/C18H21ClFN3O3S/c1-12-5-3-6-13(9-12)14-10-15(17(20)16(19)11-14)18(24)22-23-27(25,26)8-4-7-21-2/h3,5-6,9-11,21,23H,4,7-8H2,1-2H3,(H,22,24)
InChIKeySLGBIJUYSVHRDU-UHFFFAOYSA-N
MW413.90 g/mol
LogP2.63
Rot. Bonds8

About 3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide

3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide (PubChem CID 167076283) has the molecular formula C18H21ClFN3O3S and a molecular weight of 413.90 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide
PubChem CID167076283
Molecular FormulaC18H21ClFN3O3S
Molecular Weight413.90 g/mol
Exact Mass413.10
IUPAC Name3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide
SMILESCNCCCS(=O)(=O)NNC(=O)c1cc(-c2cccc(C)c2)cc(Cl)c1F
InChIInChI=1S/C18H21ClFN3O3S/c1-12-5-3-6-13(9-12)14-10-15(17(20)16(19)11-14)18(24)22-23-27(25,26)8-4-7-21-2/h3,5-6,9-11,21,23H,4,7-8H2,1-2H3,(H,22,24)
InChIKeySLGBIJUYSVHRDU-UHFFFAOYSA-N
XLogP2.63
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(benzenesulfonyl)-3-chloro-2-fluoro-5-phenylbenzohydrazide
CID 124132194
5-chloro-2-fluoro-N'-(2-fluorophenyl)sulfonyl-3-phenylbenzohydrazide
CID 155569125
3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076488
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
Tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate
CID 167076712
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
2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide
CID 167076279

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide?
The IUPAC name of 3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide (CID 167076283) is 3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide.
What is the SMILES notation for 3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide?
The canonical SMILES for 3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide is CNCCCS(=O)(=O)NNC(=O)c1cc(-c2cccc(C)c2)cc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide?
The InChIKey is SLGBIJUYSVHRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O3S/c1-12-5-3-6-13(9-12)14-10-15(17(20)16(19)11-14)18(24)22-23-27(25,26)8-4-7-21-2/h3,5-6,9-11,21,23H,4,7-8H2,1-2H3,(H,22,24).
What are the key properties of 3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide?
3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide has a molecular weight of 413.90 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide is sourced from PubChem (CID 167076283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).