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

C22H20FN3O4S — CID 2124918

IUPACN-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C22H20FN3O4S/c1-2-26(17-8-4-3-5-9-17)31(29,30)18-14-12-16(13-15-18)21(27)24-25-22(28)19-10-6-7-11-20(19)23/h3-15H,2H2,1H3,(H,24,27)(H,25,28)
InChIKeyMEDMQAMXBCYXNI-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.12
Rot. Bonds6

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

N-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide (PubChem CID 2124918) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is N-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide
PubChem CID2124918
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC NameN-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C22H20FN3O4S/c1-2-26(17-8-4-3-5-9-17)31(29,30)18-14-12-16(13-15-18)21(27)24-25-22(28)19-10-6-7-11-20(19)23/h3-15H,2H2,1H3,(H,24,27)(H,25,28)
InChIKeyMEDMQAMXBCYXNI-UHFFFAOYSA-N
XLogP3.12
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.12
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 N-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide?
The IUPAC name of N-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide (CID 2124918) is N-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for N-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccccc2F)cc1.
What is the InChIKey of N-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide?
The InChIKey is MEDMQAMXBCYXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-2-26(17-8-4-3-5-9-17)31(29,30)18-14-12-16(13-15-18)21(27)24-25-22(28)19-10-6-7-11-20(19)23/h3-15H,2H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide?
N-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide has a molecular weight of 441.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[(2-fluorobenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 2124918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).