4-[4-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid

C26H26ClNO3S — CID 58148735

IUPAC4-[4-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid
SMILESCCCCSc1ccc(Cl)cc1C(=O)NCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H26ClNO3S/c1-2-3-16-32-24-13-12-22(27)17-23(24)25(29)28-15-14-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26(30)31/h4-13,17H,2-3,14-16H2,1H3,(H,28,29)(H,30,31)
InChIKeyLNSQTIOXTRGFQF-UHFFFAOYSA-N
MW468.02 g/mol
LogP6.57
Rot. Bonds10

About 4-[4-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid

4-[4-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid (PubChem CID 58148735) has the molecular formula C26H26ClNO3S and a molecular weight of 468.02 g/mol. Its IUPAC name is 4-[4-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid
PubChem CID58148735
Molecular FormulaC26H26ClNO3S
Molecular Weight468.02 g/mol
Exact Mass467.13
IUPAC Name4-[4-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid
SMILESCCCCSc1ccc(Cl)cc1C(=O)NCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H26ClNO3S/c1-2-3-16-32-24-13-12-22(27)17-23(24)25(29)28-15-14-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26(30)31/h4-13,17H,2-3,14-16H2,1H3,(H,28,29)(H,30,31)
InChIKeyLNSQTIOXTRGFQF-UHFFFAOYSA-N
XLogP6.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid (CID 58148735) is 4-[4-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid is CCCCSc1ccc(Cl)cc1C(=O)NCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid?
The InChIKey is LNSQTIOXTRGFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO3S/c1-2-3-16-32-24-13-12-22(27)17-23(24)25(29)28-15-14-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26(30)31/h4-13,17H,2-3,14-16H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 4-[4-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid?
4-[4-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid has a molecular weight of 468.02 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2-butylsulfanyl-5-chlorobenzoyl)amino]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 58148735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).