2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid

C17H18N2O7S — CID 2808978

IUPAC2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(C(=O)O)cc1OC
InChIInChI=1S/C17H18N2O7S/c1-10(20)18-11-4-6-12(7-5-11)27(23,24)19-14-9-16(26-3)15(25-2)8-13(14)17(21)22/h4-9,19H,1-3H3,(H,18,20)(H,21,22)
InChIKeyVPOFHSJFJVLRFC-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.16
Rot. Bonds7

About 2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid

2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid (PubChem CID 2808978) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
PubChem CID2808978
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Name2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(C(=O)O)cc1OC
InChIInChI=1S/C17H18N2O7S/c1-10(20)18-11-4-6-12(7-5-11)27(23,24)19-14-9-16(26-3)15(25-2)8-13(14)17(21)22/h4-9,19H,1-3H3,(H,18,20)(H,21,22)
InChIKeyVPOFHSJFJVLRFC-UHFFFAOYSA-N
XLogP2.16
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid (CID 2808978) is 2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid is COc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid?
The InChIKey is VPOFHSJFJVLRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-10(20)18-11-4-6-12(7-5-11)27(23,24)19-14-9-16(26-3)15(25-2)8-13(14)17(21)22/h4-9,19H,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid?
2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid has a molecular weight of 394.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonylamino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 2808978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).