3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide

C21H16F3N3O5S — CID 25335648

IUPAC3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide
SMILESO=C(COc1ccc(F)cc1)NNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H16F3N3O5S/c22-14-3-7-16(8-4-14)32-12-20(28)25-26-21(29)13-1-5-15(6-2-13)27-33(30,31)17-9-10-18(23)19(24)11-17/h1-11,27H,12H2,(H,25,28)(H,26,29)
InChIKeyIZQNDIMSWPZQDS-UHFFFAOYSA-N
MW479.44 g/mol
LogP2.74
Rot. Bonds7

About 3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide

3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide (PubChem CID 25335648) has the molecular formula C21H16F3N3O5S and a molecular weight of 479.44 g/mol. Its IUPAC name is 3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide
PubChem CID25335648
Molecular FormulaC21H16F3N3O5S
Molecular Weight479.44 g/mol
Exact Mass479.08
IUPAC Name3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide
SMILESO=C(COc1ccc(F)cc1)NNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H16F3N3O5S/c22-14-3-7-16(8-4-14)32-12-20(28)25-26-21(29)13-1-5-15(6-2-13)27-33(30,31)17-9-10-18(23)19(24)11-17/h1-11,27H,12H2,(H,25,28)(H,26,29)
InChIKeyIZQNDIMSWPZQDS-UHFFFAOYSA-N
XLogP2.74
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 52.74
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

N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 22109353
3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 27620814
(4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25036611
N'-[2-(4-fluorophenoxy)acetyl]-4-iodobenzohydrazide
CID 27836051
4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 27256677
4-[(3,4-difluorophenyl)sulfonylamino]-N-methylbenzamide
CID 25335198
N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 27621342
2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]-N-(4-iodophenyl)acetamide
CID 126396397
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-(4-fluorophenyl)acetamide
CID 51549535
4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 2487545
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126395320
N-(3,4-dimethylphenyl)-2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetamide
CID 126394722

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide (CID 25335648) is 3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide is O=C(COc1ccc(F)cc1)NNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide?
The InChIKey is IZQNDIMSWPZQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5S/c22-14-3-7-16(8-4-14)32-12-20(28)25-26-21(29)13-1-5-15(6-2-13)27-33(30,31)17-9-10-18(23)19(24)11-17/h1-11,27H,12H2,(H,25,28)(H,26,29).
What are the key properties of 3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide?
3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide has a molecular weight of 479.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 25335648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).