3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide

C21H19N3O6S — CID 24979017

IUPAC3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccccc3O)c2)cc1
InChIInChI=1S/C21H19N3O6S/c1-30-16-11-9-15(10-12-16)24-31(28,29)17-6-4-5-14(13-17)20(26)22-23-21(27)18-7-2-3-8-19(18)25/h2-13,24-25H,1H3,(H,22,26)(H,23,27)
InChIKeyWDRAIOSZSQEBND-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.28
Rot. Bonds6

About 3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide

3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 24979017) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID24979017
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccccc3O)c2)cc1
InChIInChI=1S/C21H19N3O6S/c1-30-16-11-9-15(10-12-16)24-31(28,29)17-6-4-5-14(13-17)20(26)22-23-21(27)18-7-2-3-8-19(18)25/h2-13,24-25H,1H3,(H,22,26)(H,23,27)
InChIKeyWDRAIOSZSQEBND-UHFFFAOYSA-N
XLogP2.28
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide (CID 24979017) is 3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccccc3O)c2)cc1.
What is the InChIKey of 3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is WDRAIOSZSQEBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-30-16-11-9-15(10-12-16)24-31(28,29)17-6-4-5-14(13-17)20(26)22-23-21(27)18-7-2-3-8-19(18)25/h2-13,24-25H,1H3,(H,22,26)(H,23,27).
What are the key properties of 3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide?
3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 441.47 g/mol, XLogP of 2.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-hydroxybenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 24979017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).