3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid

C18H18FN3O5S — CID 134564583

IUPAC3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid
SMILESCc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)C2CN(C(=O)O)C2)c1F
InChIInChI=1S/C18H18FN3O5S/c1-11-7-13(12-5-3-2-4-6-12)8-15(16(11)19)17(23)20-21-28(26,27)14-9-22(10-14)18(24)25/h2-8,14,21H,9-10H2,1H3,(H,20,23)(H,24,25)
InChIKeyCCZYUWLHSFJHJK-UHFFFAOYSA-N
MW407.42 g/mol
LogP1.73
Rot. Bonds5

About 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid

3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid (PubChem CID 134564583) has the molecular formula C18H18FN3O5S and a molecular weight of 407.42 g/mol. Its IUPAC name is 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid
PubChem CID134564583
Molecular FormulaC18H18FN3O5S
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC Name3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid
SMILESCc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)C2CN(C(=O)O)C2)c1F
InChIInChI=1S/C18H18FN3O5S/c1-11-7-13(12-5-3-2-4-6-12)8-15(16(11)19)17(23)20-21-28(26,27)14-9-22(10-14)18(24)25/h2-8,14,21H,9-10H2,1H3,(H,20,23)(H,24,25)
InChIKeyCCZYUWLHSFJHJK-UHFFFAOYSA-N
XLogP1.73
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate
CID 134581174
Tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate
CID 167076712
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
2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 167076554
N'-(azetidin-3-ylsulfonyl)-2-fluoro-3-methyl-5-phenylbenzohydrazide
CID 134564615
3-[[(2-Fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylic acid
CID 134564716
Tert-butyl 4-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate
CID 134580933
3-[3-[(cyclohexylmethylsulfonylamino)carbamoyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide
CID 134580952
N'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
CID 134580953

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid (CID 134564583) is 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid is Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)C2CN(C(=O)O)C2)c1F.
What is the InChIKey of 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid?
The InChIKey is CCZYUWLHSFJHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O5S/c1-11-7-13(12-5-3-2-4-6-12)8-15(16(11)19)17(23)20-21-28(26,27)14-9-22(10-14)18(24)25/h2-8,14,21H,9-10H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid?
3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid has a molecular weight of 407.42 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 134564583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).