2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid

C24H32N2O6S — CID 91970406

IUPAC2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid
SMILESCCCCCCCCCCOc1cccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2C(=O)O)c1
InChIInChI=1S/C24H32N2O6S/c1-2-3-4-5-6-7-8-9-15-32-19-12-10-11-18(16-19)23(27)26-22-14-13-20(33(25,30)31)17-21(22)24(28)29/h10-14,16-17H,2-9,15H2,1H3,(H,26,27)(H,28,29)(H2,25,30,31)
InChIKeyBDHASUXHDZCYJD-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.80
Rot. Bonds14

About 2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid

2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid (PubChem CID 91970406) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid
PubChem CID91970406
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Name2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid
SMILESCCCCCCCCCCOc1cccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2C(=O)O)c1
InChIInChI=1S/C24H32N2O6S/c1-2-3-4-5-6-7-8-9-15-32-19-12-10-11-18(16-19)23(27)26-22-14-13-20(33(25,30)31)17-21(22)24(28)29/h10-14,16-17H,2-9,15H2,1H3,(H,26,27)(H,28,29)(H2,25,30,31)
InChIKeyBDHASUXHDZCYJD-UHFFFAOYSA-N
XLogP4.80
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid?
The IUPAC name of 2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid (CID 91970406) is 2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid is CCCCCCCCCCOc1cccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2C(=O)O)c1.
What is the InChIKey of 2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid?
The InChIKey is BDHASUXHDZCYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-2-3-4-5-6-7-8-9-15-32-19-12-10-11-18(16-19)23(27)26-22-14-13-20(33(25,30)31)17-21(22)24(28)29/h10-14,16-17H,2-9,15H2,1H3,(H,26,27)(H,28,29)(H2,25,30,31).
What are the key properties of 2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid?
2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid has a molecular weight of 476.60 g/mol, XLogP of 4.80, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-decoxybenzoyl)amino]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 91970406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).