5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid

C32H37NO5S — CID 69463957

IUPAC5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid
SMILESCCCCCC(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)NS(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C32H37NO5S/c1-3-5-7-9-28(33-39(37,38)29-20-21-31(34)30(23-29)32(35)36)22-27-18-16-26(17-19-27)15-14-25-12-10-24(11-13-25)8-6-4-2/h10-13,16-21,23,28,33-34H,3-9,22H2,1-2H3,(H,35,36)
InChIKeySNQFLIAECZGLKJ-UHFFFAOYSA-N
MW547.72 g/mol
LogP6.30
Rot. Bonds13

About 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid

5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 69463957) has the molecular formula C32H37NO5S and a molecular weight of 547.72 g/mol. Its IUPAC name is 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid
PubChem CID69463957
Molecular FormulaC32H37NO5S
Molecular Weight547.72 g/mol
Exact Mass547.24
IUPAC Name5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid
SMILESCCCCCC(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)NS(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C32H37NO5S/c1-3-5-7-9-28(33-39(37,38)29-20-21-31(34)30(23-29)32(35)36)22-27-18-16-26(17-19-27)15-14-25-12-10-24(11-13-25)8-6-4-2/h10-13,16-21,23,28,33-34H,3-9,22H2,1-2H3,(H,35,36)
InChIKeySNQFLIAECZGLKJ-UHFFFAOYSA-N
XLogP6.30
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 2133735
5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid
CID 67170884
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
CID 11180816
5-(3-benzylnonyl)-2-hydroxybenzoic acid
CID 67924694
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
CID 11341912
1-(4-butylphenyl)oct-1-yn-3-ol
CID 146002782
5-(3,3-dimethylbutan-2-ylsulfamoyl)-2-hydroxybenzoic acid
CID 104827574
2-hydroxy-5-[[4-(2-phenylethyl)phenyl]sulfamoyl]benzoic acid
CID 72695676
2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744951
5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-hydroxybenzoic acid
CID 82945005
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid (CID 69463957) is 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid is CCCCCC(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)NS(=O)(=O)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is SNQFLIAECZGLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO5S/c1-3-5-7-9-28(33-39(37,38)29-20-21-31(34)30(23-29)32(35)36)22-27-18-16-26(17-19-27)15-14-25-12-10-24(11-13-25)8-6-4-2/h10-13,16-21,23,28,33-34H,3-9,22H2,1-2H3,(H,35,36).
What are the key properties of 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid?
5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 547.72 g/mol, XLogP of 6.30, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 69463957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).