5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid

C27H28ClNO4S — CID 46913391

IUPAC5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid
SMILESCCCCCCS(=O)c1ccc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C27H28ClNO4S/c1-3-4-5-6-17-34(33)25-16-9-20(18-24(25)27(31)32)26(30)19-7-12-22(13-8-19)29(2)23-14-10-21(28)11-15-23/h7-16,18H,3-6,17H2,1-2H3,(H,31,32)
InChIKeyULLSMBRXGFMQET-UHFFFAOYSA-N
MW498.04 g/mol
LogP6.72
Rot. Bonds11

About 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid

5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid (PubChem CID 46913391) has the molecular formula C27H28ClNO4S and a molecular weight of 498.04 g/mol. Its IUPAC name is 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid.

Molecular Properties

Compound Name5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid
PubChem CID46913391
Molecular FormulaC27H28ClNO4S
Molecular Weight498.04 g/mol
Exact Mass497.14
IUPAC Name5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid
SMILESCCCCCCS(=O)c1ccc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C27H28ClNO4S/c1-3-4-5-6-17-34(33)25-16-9-20(18-24(25)27(31)32)26(30)19-7-12-22(13-8-19)29(2)23-14-10-21(28)11-15-23/h7-16,18H,3-6,17H2,1-2H3,(H,31,32)
InChIKeyULLSMBRXGFMQET-UHFFFAOYSA-N
XLogP6.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.04
LogP ≤ 56.72
H-Bond Donors ≤ 51
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 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid?
The IUPAC name of 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid (CID 46913391) is 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid.
What is the SMILES notation for 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid?
The canonical SMILES for 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid is CCCCCCS(=O)c1ccc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cc2)cc1C(=O)O.
What is the InChIKey of 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid?
The InChIKey is ULLSMBRXGFMQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO4S/c1-3-4-5-6-17-34(33)25-16-9-20(18-24(25)27(31)32)26(30)19-7-12-22(13-8-19)29(2)23-14-10-21(28)11-15-23/h7-16,18H,3-6,17H2,1-2H3,(H,31,32).
What are the key properties of 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid?
5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid has a molecular weight of 498.04 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-hexylsulfinylbenzoic acid is sourced from PubChem (CID 46913391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).