(4-benzamidophenyl) 4-methylsulfinylbenzoate

C21H17NO4S — CID 51182394

IUPAC(4-benzamidophenyl) 4-methylsulfinylbenzoate
SMILESCS(=O)c1ccc(C(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H17NO4S/c1-27(25)19-13-7-16(8-14-19)21(24)26-18-11-9-17(10-12-18)22-20(23)15-5-3-2-4-6-15/h2-14H,1H3,(H,22,23)
InChIKeyPJYZMKUUTMRJMN-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.90
Rot. Bonds5

About (4-benzamidophenyl) 4-methylsulfinylbenzoate

(4-benzamidophenyl) 4-methylsulfinylbenzoate (PubChem CID 51182394) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is (4-benzamidophenyl) 4-methylsulfinylbenzoate.

Molecular Properties

Compound Name(4-benzamidophenyl) 4-methylsulfinylbenzoate
PubChem CID51182394
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name(4-benzamidophenyl) 4-methylsulfinylbenzoate
SMILESCS(=O)c1ccc(C(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H17NO4S/c1-27(25)19-13-7-16(8-14-19)21(24)26-18-11-9-17(10-12-18)22-20(23)15-5-3-2-4-6-15/h2-14H,1H3,(H,22,23)
InChIKeyPJYZMKUUTMRJMN-UHFFFAOYSA-N
XLogP3.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzamidophenyl) benzoate
CID 569583
(4-benzamidophenyl) 4-carbamoylbenzoate
CID 35623223
N-(4-methoxyphenyl)-4-methylsulfinylbenzamide
CID 51191498
4-methylsulfinyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 51191579
(4-methylphenyl) 4-[(4-methylbenzoyl)amino]benzoate
CID 71408981
(4-benzamidophenyl) acetate
CID 34734144
N-[4-(3-fluorophenoxy)phenyl]-4-methylsulfinylbenzamide
CID 55978837
(4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate
CID 118041941
(4-benzamidophenyl) 3-ethoxybenzoate
CID 55883088
phenyl 4-(methoxycarbonylamino)benzoate
CID 17123939
(4-benzamidophenyl) 3-(2,2-dimethylpropanoylamino)benzoate
CID 35189238
(4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 26665414

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 4-methylsulfinylbenzoate?
The IUPAC name of (4-benzamidophenyl) 4-methylsulfinylbenzoate (CID 51182394) is (4-benzamidophenyl) 4-methylsulfinylbenzoate.
What is the SMILES notation for (4-benzamidophenyl) 4-methylsulfinylbenzoate?
The canonical SMILES for (4-benzamidophenyl) 4-methylsulfinylbenzoate is CS(=O)c1ccc(C(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of (4-benzamidophenyl) 4-methylsulfinylbenzoate?
The InChIKey is PJYZMKUUTMRJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-27(25)19-13-7-16(8-14-19)21(24)26-18-11-9-17(10-12-18)22-20(23)15-5-3-2-4-6-15/h2-14H,1H3,(H,22,23).
What are the key properties of (4-benzamidophenyl) 4-methylsulfinylbenzoate?
(4-benzamidophenyl) 4-methylsulfinylbenzoate has a molecular weight of 379.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 4-methylsulfinylbenzoate is sourced from PubChem (CID 51182394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).