3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide

C22H20ClN3O6S — CID 27568145

IUPAC3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)c1ccccc1OCc1ccccc1Cl
InChIInChI=1S/C22H20ClN3O6S/c1-31-19-11-10-15(33(24,29)30)12-17(19)22(28)26-25-21(27)16-7-3-5-9-20(16)32-13-14-6-2-4-8-18(14)23/h2-12H,13H2,1H3,(H,25,27)(H,26,28)(H2,24,29,30)
InChIKeyNQGGMGYGVGZMKP-UHFFFAOYSA-N
MW489.94 g/mol
LogP2.65
Rot. Bonds7

About 3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide

3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide (PubChem CID 27568145) has the molecular formula C22H20ClN3O6S and a molecular weight of 489.94 g/mol. Its IUPAC name is 3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide
PubChem CID27568145
Molecular FormulaC22H20ClN3O6S
Molecular Weight489.94 g/mol
Exact Mass489.08
IUPAC Name3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)c1ccccc1OCc1ccccc1Cl
InChIInChI=1S/C22H20ClN3O6S/c1-31-19-11-10-15(33(24,29)30)12-17(19)22(28)26-25-21(27)16-7-3-5-9-20(16)32-13-14-6-2-4-8-18(14)23/h2-12H,13H2,1H3,(H,25,27)(H,26,28)(H2,24,29,30)
InChIKeyNQGGMGYGVGZMKP-UHFFFAOYSA-N
XLogP2.65
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]-4-methoxybenzenesulfonamide
CID 7978237
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7468025
2-[(2-chlorophenyl)methoxy]-N'-(2-fluorobenzoyl)benzohydrazide
CID 26901785
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(2-chlorophenyl)methoxy]benzoate
CID 2594292
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518351
3-[[(4-fluorobenzoyl)amino]carbamoyl]-4-methoxybenzenesulfonamide
CID 7964817
2-[(2,4-dichlorophenyl)methoxy]-N-(4-sulfamoylphenyl)benzamide
CID 2123312
(2,6-dichlorophenyl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 7890719
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methoxy-5-sulfamoylbenzamide
CID 25494157
(2-methoxyphenyl) 2-[(2-chlorophenyl)methoxy]benzoate
CID 2392110
N-[(2,4-dichlorophenyl)methyl]-2-methoxy-5-sulfamoylbenzamide
CID 4794585
N-ethyl-2-methoxy-5-sulfamoylbenzamide
CID 6473438

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide (CID 27568145) is 3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide is COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)c1ccccc1OCc1ccccc1Cl.
What is the InChIKey of 3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide?
The InChIKey is NQGGMGYGVGZMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O6S/c1-31-19-11-10-15(33(24,29)30)12-17(19)22(28)26-25-21(27)16-7-3-5-9-20(16)32-13-14-6-2-4-8-18(14)23/h2-12H,13H2,1H3,(H,25,27)(H,26,28)(H2,24,29,30).
What are the key properties of 3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide?
3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide has a molecular weight of 489.94 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(2-chlorophenyl)methoxy]benzoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 27568145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).