N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide

C22H20FN3O5S — CID 22109353

IUPACN-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C22H20FN3O5S/c1-2-31-19-12-10-18(11-13-19)26-32(29,30)20-5-3-4-16(14-20)22(28)25-24-21(27)15-6-8-17(23)9-7-15/h3-14,26H,2H2,1H3,(H,24,27)(H,25,28)
InChIKeyIPQDPBPLCYILMJ-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.10
Rot. Bonds7

About N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide

N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide (PubChem CID 22109353) has the molecular formula C22H20FN3O5S and a molecular weight of 457.48 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
PubChem CID22109353
Molecular FormulaC22H20FN3O5S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC NameN-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C22H20FN3O5S/c1-2-31-19-12-10-18(11-13-19)26-32(29,30)20-5-3-4-16(14-20)22(28)25-24-21(27)15-6-8-17(23)9-7-15/h3-14,26H,2H2,1H3,(H,24,27)(H,25,28)
InChIKeyIPQDPBPLCYILMJ-UHFFFAOYSA-N
XLogP3.10
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.10
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

3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 27620814
3-[[(4-bromobenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 2518308
4-ethoxy-N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 26656829
3-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 7040417
N-cyclopentyl-3-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 9118857
3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46652429
N-(4-methoxyphenyl)-3-[[(4-prop-2-enoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 30828589
3-[(4-ethoxyphenyl)sulfamoyl]-N-(2-fluoro-4-methylphenyl)benzamide
CID 51547155
N-(cyclopropylmethyl)-3-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 43047280
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 9314938
3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55370420
N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 46652595

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide (CID 22109353) is N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide is CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(F)cc3)c2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is IPQDPBPLCYILMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5S/c1-2-31-19-12-10-18(11-13-19)26-32(29,30)20-5-3-4-16(14-20)22(28)25-24-21(27)15-6-8-17(23)9-7-15/h3-14,26H,2H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide?
N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 457.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 22109353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).