3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid

C29H24ClNO4S — CID 58034117

IUPAC3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid
SMILESCOc1cc(Sc2cc(C(=O)O)cc(C(=O)c3ccc(N(C)c4ccc(Cl)cc4)cc3)c2)ccc1C
InChIInChI=1S/C29H24ClNO4S/c1-18-4-13-25(17-27(18)35-3)36-26-15-20(14-21(16-26)29(33)34)28(32)19-5-9-23(10-6-19)31(2)24-11-7-22(30)8-12-24/h4-17H,1-3H3,(H,33,34)
InChIKeyJMMOEZKNYFIKBL-UHFFFAOYSA-N
MW518.03 g/mol
LogP7.51
Rot. Bonds8

About 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid

3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid (PubChem CID 58034117) has the molecular formula C29H24ClNO4S and a molecular weight of 518.03 g/mol. Its IUPAC name is 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid
PubChem CID58034117
Molecular FormulaC29H24ClNO4S
Molecular Weight518.03 g/mol
Exact Mass517.11
IUPAC Name3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid
SMILESCOc1cc(Sc2cc(C(=O)O)cc(C(=O)c3ccc(N(C)c4ccc(Cl)cc4)cc3)c2)ccc1C
InChIInChI=1S/C29H24ClNO4S/c1-18-4-13-25(17-27(18)35-3)36-26-15-20(14-21(16-26)29(33)34)28(32)19-5-9-23(10-6-19)31(2)24-11-7-22(30)8-12-24/h4-17H,1-3H3,(H,33,34)
InChIKeyJMMOEZKNYFIKBL-UHFFFAOYSA-N
XLogP7.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.03
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid?
The IUPAC name of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid (CID 58034117) is 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid is COc1cc(Sc2cc(C(=O)O)cc(C(=O)c3ccc(N(C)c4ccc(Cl)cc4)cc3)c2)ccc1C.
What is the InChIKey of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid?
The InChIKey is JMMOEZKNYFIKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO4S/c1-18-4-13-25(17-27(18)35-3)36-26-15-20(14-21(16-26)29(33)34)28(32)19-5-9-23(10-6-19)31(2)24-11-7-22(30)8-12-24/h4-17H,1-3H3,(H,33,34).
What are the key properties of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid?
3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid has a molecular weight of 518.03 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3-methoxy-4-methylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 58034117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).