methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate

C28H20ClF2NO3S — CID 66628654

IUPACmethyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cc(Sc2ccc(F)c(F)c2)cc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C28H20ClF2NO3S/c1-32(22-9-5-20(29)6-10-22)21-7-3-17(4-8-21)27(33)18-13-19(28(34)35-2)15-24(14-18)36-23-11-12-25(30)26(31)16-23/h3-16H,1-2H3
InChIKeyMBSMGVTUAOCAIR-UHFFFAOYSA-N
MW523.99 g/mol
LogP7.55
Rot. Bonds7

About methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate

methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate (PubChem CID 66628654) has the molecular formula C28H20ClF2NO3S and a molecular weight of 523.99 g/mol. Its IUPAC name is methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate
PubChem CID66628654
Molecular FormulaC28H20ClF2NO3S
Molecular Weight523.99 g/mol
Exact Mass523.08
IUPAC Namemethyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cc(Sc2ccc(F)c(F)c2)cc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C28H20ClF2NO3S/c1-32(22-9-5-20(29)6-10-22)21-7-3-17(4-8-21)27(33)18-13-19(28(34)35-2)15-24(14-18)36-23-11-12-25(30)26(31)16-23/h3-16H,1-2H3
InChIKeyMBSMGVTUAOCAIR-UHFFFAOYSA-N
XLogP7.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.99
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate?
The IUPAC name of methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate (CID 66628654) is methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate is COC(=O)c1cc(Sc2ccc(F)c(F)c2)cc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate?
The InChIKey is MBSMGVTUAOCAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2NO3S/c1-32(22-9-5-20(29)6-10-22)21-7-3-17(4-8-21)27(33)18-13-19(28(34)35-2)15-24(14-18)36-23-11-12-25(30)26(31)16-23/h3-16H,1-2H3.
What are the key properties of methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate?
methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate has a molecular weight of 523.99 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfanylbenzoate is sourced from PubChem (CID 66628654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).