3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid

C27H18ClF2NO4S — CID 46913592

IUPAC3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(C(=O)O)cc(S(=O)c3ccc(F)c(F)c3)c2)cc1
InChIInChI=1S/C27H18ClF2NO4S/c1-31(21-8-4-19(28)5-9-21)20-6-2-16(3-7-20)26(32)17-12-18(27(33)34)14-23(13-17)36(35)22-10-11-24(29)25(30)15-22/h2-15H,1H3,(H,33,34)
InChIKeyJYLGQUDWNCJUOL-UHFFFAOYSA-N
MW525.96 g/mol
LogP6.48
Rot. Bonds7

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

3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid (PubChem CID 46913592) has the molecular formula C27H18ClF2NO4S and a molecular weight of 525.96 g/mol. Its IUPAC name is 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid.

Molecular Properties

Compound Name3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid
PubChem CID46913592
Molecular FormulaC27H18ClF2NO4S
Molecular Weight525.96 g/mol
Exact Mass525.06
IUPAC Name3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(C(=O)O)cc(S(=O)c3ccc(F)c(F)c3)c2)cc1
InChIInChI=1S/C27H18ClF2NO4S/c1-31(21-8-4-19(28)5-9-21)20-6-2-16(3-7-20)26(32)17-12-18(27(33)34)14-23(13-17)36(35)22-10-11-24(29)25(30)15-22/h2-15H,1H3,(H,33,34)
InChIKeyJYLGQUDWNCJUOL-UHFFFAOYSA-N
XLogP6.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid with MolForge

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Related Compounds

methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate
CID 66628654
3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid
CID 58034085
3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid
CID 58034117
3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid
CID 91086381
3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]benzoic acid
CID 58034158
3-(4-chloro-N-methylanilino)benzoic acid
CID 117029301
5-[4-(4-chloro-N-methylanilino)benzoyl]-2-cyclohexylsulfinylbenzoic acid
CID 58579603
methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate
CID 66628498
4-(3-chloro-N,4-dimethylanilino)benzoic acid
CID 150399122
2-(4-chlorophenyl)sulfinyl-1-(3,4-difluorophenyl)propan-1-one
CID 64637415
3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid
CID 163851693
(3-chloro-5-fluoro-4-hydroxyphenyl)-(4-chlorophenyl)methanone
CID 138392315

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid?
The IUPAC name of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid (CID 46913592) is 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid.
What is the SMILES notation for 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid?
The canonical SMILES for 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(C(=O)O)cc(S(=O)c3ccc(F)c(F)c3)c2)cc1.
What is the InChIKey of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid?
The InChIKey is JYLGQUDWNCJUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF2NO4S/c1-31(21-8-4-19(28)5-9-21)20-6-2-16(3-7-20)26(32)17-12-18(27(33)34)14-23(13-17)36(35)22-10-11-24(29)25(30)15-22/h2-15H,1H3,(H,33,34).
What are the key properties of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid?
3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid has a molecular weight of 525.96 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 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid is sourced from PubChem (CID 46913592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).