5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid

C23H29NO3S — CID 164946933

IUPAC5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid
SMILESCCCCCCCCSc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIInChI=1S/C23H29NO3S/c1-3-4-5-6-7-8-15-28-19-12-10-18(11-13-19)22(25)24-21-14-9-17(2)16-20(21)23(26)27/h9-14,16H,3-8,15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyAFZUGVIEBVWBSZ-UHFFFAOYSA-N
MW399.56 g/mol
LogP6.40
Rot. Bonds11

About 5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid

5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid (PubChem CID 164946933) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid
PubChem CID164946933
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid
SMILESCCCCCCCCSc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIInChI=1S/C23H29NO3S/c1-3-4-5-6-7-8-15-28-19-12-10-18(11-13-19)22(25)24-21-14-9-17(2)16-20(21)23(26)27/h9-14,16H,3-8,15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyAFZUGVIEBVWBSZ-UHFFFAOYSA-N
XLogP6.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 56.40
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 5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid?
The IUPAC name of 5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid (CID 164946933) is 5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid is CCCCCCCCSc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1.
What is the InChIKey of 5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid?
The InChIKey is AFZUGVIEBVWBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-3-4-5-6-7-8-15-28-19-12-10-18(11-13-19)22(25)24-21-14-9-17(2)16-20(21)23(26)27/h9-14,16H,3-8,15H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid?
5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid has a molecular weight of 399.56 g/mol, XLogP of 6.40, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-octylsulfanylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 164946933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).