2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid

C16H15ClN2O7S — CID 164611892

IUPAC2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C(=O)O)cc1OC
InChIInChI=1S/C16H15ClN2O7S/c1-25-12-6-9(16(21)22)11(7-13(12)26-2)19-15(20)8-3-4-10(17)14(5-8)27(18,23)24/h3-7H,1-2H3,(H,19,20)(H,21,22)(H2,18,23,24)
InChIKeySENHRRZKBXNHQR-UHFFFAOYSA-N
MW414.82 g/mol
LogP1.96
Rot. Bonds6

About 2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid

2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid (PubChem CID 164611892) has the molecular formula C16H15ClN2O7S and a molecular weight of 414.82 g/mol. Its IUPAC name is 2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid
PubChem CID164611892
Molecular FormulaC16H15ClN2O7S
Molecular Weight414.82 g/mol
Exact Mass414.03
IUPAC Name2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C(=O)O)cc1OC
InChIInChI=1S/C16H15ClN2O7S/c1-25-12-6-9(16(21)22)11(7-13(12)26-2)19-15(20)8-3-4-10(17)14(5-8)27(18,23)24/h3-7H,1-2H3,(H,19,20)(H,21,22)(H2,18,23,24)
InChIKeySENHRRZKBXNHQR-UHFFFAOYSA-N
XLogP1.96
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid (CID 164611892) is 2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid is COc1cc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid?
The InChIKey is SENHRRZKBXNHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O7S/c1-25-12-6-9(16(21)22)11(7-13(12)26-2)19-15(20)8-3-4-10(17)14(5-8)27(18,23)24/h3-7H,1-2H3,(H,19,20)(H,21,22)(H2,18,23,24).
What are the key properties of 2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid?
2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid has a molecular weight of 414.82 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-sulfamoylbenzoyl)amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 164611892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).