4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid

C18H21NO5S — CID 16645216

IUPAC4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C18H21NO5S/c1-3-4-11-24-17-10-9-16(12-13(17)2)25(22,23)19-15-7-5-14(6-8-15)18(20)21/h5-10,12,19H,3-4,11H2,1-2H3,(H,20,21)
InChIKeyPYEVWZHTBYTQQI-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.67
Rot. Bonds8

About 4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid

4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 16645216) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid
PubChem CID16645216
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C18H21NO5S/c1-3-4-11-24-17-10-9-16(12-13(17)2)25(22,23)19-15-7-5-14(6-8-15)18(20)21/h5-10,12,19H,3-4,11H2,1-2H3,(H,20,21)
InChIKeyPYEVWZHTBYTQQI-UHFFFAOYSA-N
XLogP3.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid (CID 16645216) is 4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid is CCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C.
What is the InChIKey of 4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is PYEVWZHTBYTQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-3-4-11-24-17-10-9-16(12-13(17)2)25(22,23)19-15-7-5-14(6-8-15)18(20)21/h5-10,12,19H,3-4,11H2,1-2H3,(H,20,21).
What are the key properties of 4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid?
4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 363.44 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxy-3-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 16645216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).