5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide

C25H25Cl2N3O6S — CID 4849820

IUPAC5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H25Cl2N3O6S/c1-16-5-9-19(10-6-16)30-37(33,34)23-14-17(7-11-22(23)35-2)25(32)29-28-24(31)4-3-13-36-21-12-8-18(26)15-20(21)27/h5-12,14-15,30H,3-4,13H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyWKBCOGVKKSFLNY-UHFFFAOYSA-N
MW566.46 g/mol
LogP4.73
Rot. Bonds10

About 5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide

5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 4849820) has the molecular formula C25H25Cl2N3O6S and a molecular weight of 566.46 g/mol. Its IUPAC name is 5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
PubChem CID4849820
Molecular FormulaC25H25Cl2N3O6S
Molecular Weight566.46 g/mol
Exact Mass565.08
IUPAC Name5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H25Cl2N3O6S/c1-16-5-9-19(10-6-16)30-37(33,34)23-14-17(7-11-22(23)35-2)25(32)29-28-24(31)4-3-13-36-21-12-8-18(26)15-20(21)27/h5-12,14-15,30H,3-4,13H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyWKBCOGVKKSFLNY-UHFFFAOYSA-N
XLogP4.73
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.46
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-methylbenzohydrazide
CID 3270892
4-(2,4-dichlorophenoxy)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanamide
CID 3568718
N-(5-chloro-2-methoxyphenyl)-4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 26582501
4-(4-acetyl-2-methoxyphenoxy)-N'-[4-(2,4-dichlorophenoxy)butanoyl]butanehydrazide
CID 55741701
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-phenylbenzohydrazide
CID 3267153
5-[[(2-hydroxybenzoyl)amino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 55370417
4-(2,4-dichlorophenoxy)-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]butanamide
CID 4501147
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
N'-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dimethoxybenzohydrazide
CID 1107945
4-methoxy-N-[3-(2-methoxyethoxy)propyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 55408011
3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide
CID 4959624
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-pentoxybenzohydrazide
CID 4935342

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide (CID 4849820) is 5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide is COc1ccc(C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1S(=O)(=O)Nc1ccc(C)cc1.
What is the InChIKey of 5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is WKBCOGVKKSFLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O6S/c1-16-5-9-19(10-6-16)30-37(33,34)23-14-17(7-11-22(23)35-2)25(32)29-28-24(31)4-3-13-36-21-12-8-18(26)15-20(21)27/h5-12,14-15,30H,3-4,13H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of 5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide?
5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 566.46 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 4849820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).