methyl 4-benzamidobenzenesulfonate

C14H13NO4S — CID 141379747

IUPACmethyl 4-benzamidobenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C14H13NO4S/c1-19-20(17,18)13-9-7-12(8-10-13)15-14(16)11-5-3-2-4-6-11/h2-10H,1H3,(H,15,16)
InChIKeyDUYWJZBYXZUDCO-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.27
Rot. Bonds4

About methyl 4-benzamidobenzenesulfonate

methyl 4-benzamidobenzenesulfonate (PubChem CID 141379747) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl 4-benzamidobenzenesulfonate.

Molecular Properties

Compound Namemethyl 4-benzamidobenzenesulfonate
PubChem CID141379747
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Namemethyl 4-benzamidobenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C14H13NO4S/c1-19-20(17,18)13-9-7-12(8-10-13)15-14(16)11-5-3-2-4-6-11/h2-10H,1H3,(H,15,16)
InChIKeyDUYWJZBYXZUDCO-UHFFFAOYSA-N
XLogP2.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(acetylsulfamoyl)phenyl]-4-benzamidobenzamide
CID 17153285
N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 730591
4-methylsulfonyl-N-(4-phenylphenyl)benzamide
CID 7998967
(4-benzamidophenyl)carbamic acid
CID 18543096
N-[4-[(2-hydrazinyl-2-oxoacetyl)sulfamoyl]phenyl]benzamide
CID 21204126
3-(4-benzamidophenyl)sulfonylpropanoic acid
CID 18368976
N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294
N-phenyl-4-propan-2-ylsulfonylbenzamide
CID 41148668
N-[4-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1246678
N-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]benzamide
CID 174889531
N-[4-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzamide
CID 3293465
molecular hydrogen;N-phenylbenzamide
CID 145238042

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzamidobenzenesulfonate?
The IUPAC name of methyl 4-benzamidobenzenesulfonate (CID 141379747) is methyl 4-benzamidobenzenesulfonate.
What is the SMILES notation for methyl 4-benzamidobenzenesulfonate?
The canonical SMILES for methyl 4-benzamidobenzenesulfonate is COS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-benzamidobenzenesulfonate?
The InChIKey is DUYWJZBYXZUDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-19-20(17,18)13-9-7-12(8-10-13)15-14(16)11-5-3-2-4-6-11/h2-10H,1H3,(H,15,16).
What are the key properties of methyl 4-benzamidobenzenesulfonate?
methyl 4-benzamidobenzenesulfonate has a molecular weight of 291.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzamidobenzenesulfonate is sourced from PubChem (CID 141379747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).