(4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid

C22H22N2O5S — CID 174743808

IUPAC(4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid
SMILESCc1ccc(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(=O)(=O)O)cc1
InChIInChI=1S/C22H22N2O5S/c1-17-7-11-20(12-8-17)24(30(26,27)28)15-22(25)23-19-9-13-21(14-10-19)29-16-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,23,25)(H,26,27,28)
InChIKeyLSHDAGJWXGAQKH-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.82
Rot. Bonds8

About (4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid

(4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid (PubChem CID 174743808) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is (4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid.

Molecular Properties

Compound Name(4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid
PubChem CID174743808
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name(4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid
SMILESCc1ccc(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(=O)(=O)O)cc1
InChIInChI=1S/C22H22N2O5S/c1-17-7-11-20(12-8-17)24(30(26,27)28)15-22(25)23-19-9-13-21(14-10-19)29-16-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,23,25)(H,26,27,28)
InChIKeyLSHDAGJWXGAQKH-UHFFFAOYSA-N
XLogP3.82
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 51343828
2-(3-methyl-N-methylsulfonylanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 51342544
ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate
CID 2222345
N-(4-phenylmethoxyphenyl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30266049
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-(4-phenylmethoxyphenyl)acetamide
CID 51343230
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502718
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 51344624
3-(4-methylphenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 7963977
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenylmethoxyphenyl)acetamide
CID 51344771
2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 21373137
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519657
2-[benzenesulfonyl(methyl)amino]-N-(4-phenylmethoxyphenyl)acetamide
CID 4241588

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid?
The IUPAC name of (4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid (CID 174743808) is (4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid.
What is the SMILES notation for (4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid?
The canonical SMILES for (4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid is Cc1ccc(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(=O)(=O)O)cc1.
What is the InChIKey of (4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid?
The InChIKey is LSHDAGJWXGAQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-17-7-11-20(12-8-17)24(30(26,27)28)15-22(25)23-19-9-13-21(14-10-19)29-16-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,23,25)(H,26,27,28).
What are the key properties of (4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid?
(4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid has a molecular weight of 426.49 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]sulfamic acid is sourced from PubChem (CID 174743808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).