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

C27H26ClNO4S — CID 58579603

IUPAC5-[4-(4-chloro-N-methylanilino)benzoyl]-2-cyclohexylsulfinylbenzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(S(=O)C3CCCCC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H26ClNO4S/c1-29(22-14-10-20(28)11-15-22)21-12-7-18(8-13-21)26(30)19-9-16-25(24(17-19)27(31)32)34(33)23-5-3-2-4-6-23/h7-17,23H,2-6H2,1H3,(H,31,32)
InChIKeyWHGVAVVOYORPHM-UHFFFAOYSA-N
MW496.03 g/mol
LogP6.48
Rot. Bonds7

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

5-[4-(4-chloro-N-methylanilino)benzoyl]-2-cyclohexylsulfinylbenzoic acid (PubChem CID 58579603) has the molecular formula C27H26ClNO4S and a molecular weight of 496.03 g/mol. Its IUPAC name is 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-cyclohexylsulfinylbenzoic acid.

Molecular Properties

Compound Name5-[4-(4-chloro-N-methylanilino)benzoyl]-2-cyclohexylsulfinylbenzoic acid
PubChem CID58579603
Molecular FormulaC27H26ClNO4S
Molecular Weight496.03 g/mol
Exact Mass495.13
IUPAC Name5-[4-(4-chloro-N-methylanilino)benzoyl]-2-cyclohexylsulfinylbenzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(S(=O)C3CCCCC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H26ClNO4S/c1-29(22-14-10-20(28)11-15-22)21-12-7-18(8-13-21)26(30)19-9-16-25(24(17-19)27(31)32)34(33)23-5-3-2-4-6-23/h7-17,23H,2-6H2,1H3,(H,31,32)
InChIKeyWHGVAVVOYORPHM-UHFFFAOYSA-N
XLogP6.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-cyclohexylsulfinylbenzoic acid?
The IUPAC name of 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-cyclohexylsulfinylbenzoic acid (CID 58579603) is 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-cyclohexylsulfinylbenzoic acid.
What is the SMILES notation for 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-cyclohexylsulfinylbenzoic acid?
The canonical SMILES for 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-cyclohexylsulfinylbenzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(S(=O)C3CCCCC3)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-cyclohexylsulfinylbenzoic acid?
The InChIKey is WHGVAVVOYORPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO4S/c1-29(22-14-10-20(28)11-15-22)21-12-7-18(8-13-21)26(30)19-9-16-25(24(17-19)27(31)32)34(33)23-5-3-2-4-6-23/h7-17,23H,2-6H2,1H3,(H,31,32).
What are the key properties of 5-[4-(4-chloro-N-methylanilino)benzoyl]-2-cyclohexylsulfinylbenzoic acid?
5-[4-(4-chloro-N-methylanilino)benzoyl]-2-cyclohexylsulfinylbenzoic acid has a molecular weight of 496.03 g/mol, XLogP of 6.48, 7 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-cyclohexylsulfinylbenzoic acid is sourced from PubChem (CID 58579603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).