4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide

C21H18FN3O4S — CID 4035512

IUPAC4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H18FN3O4S/c1-25(16-7-3-2-4-8-16)30(28,29)17-13-11-15(12-14-17)20(26)23-24-21(27)18-9-5-6-10-19(18)22/h2-14H,1H3,(H,23,26)(H,24,27)
InChIKeyOOMUNRWLUCDIPI-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.73
Rot. Bonds5

About 4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide

4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 4035512) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide
PubChem CID4035512
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Name4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H18FN3O4S/c1-25(16-7-3-2-4-8-16)30(28,29)17-13-11-15(12-14-17)20(26)23-24-21(27)18-9-5-6-10-19(18)22/h2-14H,1H3,(H,23,26)(H,24,27)
InChIKeyOOMUNRWLUCDIPI-UHFFFAOYSA-N
XLogP2.73
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide (CID 4035512) is 4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2F)cc1.
What is the InChIKey of 4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is OOMUNRWLUCDIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c1-25(16-7-3-2-4-8-16)30(28,29)17-13-11-15(12-14-17)20(26)23-24-21(27)18-9-5-6-10-19(18)22/h2-14H,1H3,(H,23,26)(H,24,27).
What are the key properties of 4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide?
4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 427.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 4035512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).