5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid

C26H17ClF2N2O4S — CID 58034832

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(S(=O)c3ccc(F)c(F)c3)c(C(=O)O)c2)nc1
InChIInChI=1S/C26H17ClF2N2O4S/c1-31(17-5-3-16(27)4-6-17)18-7-10-23(30-14-18)25(32)15-2-11-24(20(12-15)26(33)34)36(35)19-8-9-21(28)22(29)13-19/h2-14H,1H3,(H,33,34)
InChIKeyZSPDKFVOEPDQCD-UHFFFAOYSA-N
MW526.95 g/mol
LogP5.88
Rot. Bonds7

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid (PubChem CID 58034832) has the molecular formula C26H17ClF2N2O4S and a molecular weight of 526.95 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid
PubChem CID58034832
Molecular FormulaC26H17ClF2N2O4S
Molecular Weight526.95 g/mol
Exact Mass526.06
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(S(=O)c3ccc(F)c(F)c3)c(C(=O)O)c2)nc1
InChIInChI=1S/C26H17ClF2N2O4S/c1-31(17-5-3-16(27)4-6-17)18-7-10-23(30-14-18)25(32)15-2-11-24(20(12-15)26(33)34)36(35)19-8-9-21(28)22(29)13-19/h2-14H,1H3,(H,33,34)
InChIKeyZSPDKFVOEPDQCD-UHFFFAOYSA-N
XLogP5.88
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.95
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid (CID 58034832) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(S(=O)c3ccc(F)c(F)c3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid?
The InChIKey is ZSPDKFVOEPDQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF2N2O4S/c1-31(17-5-3-16(27)4-6-17)18-7-10-23(30-14-18)25(32)15-2-11-24(20(12-15)26(33)34)36(35)19-8-9-21(28)22(29)13-19/h2-14H,1H3,(H,33,34).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid has a molecular weight of 526.95 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(3,4-difluorophenyl)sulfinylbenzoic acid is sourced from PubChem (CID 58034832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).