4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid

C17H14BrNO4S — CID 6618895

IUPAC4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid
SMILESCC(=O)N(C(C)=O)c1cc(C(=O)O)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO4S/c1-10(20)19(11(2)21)15-9-12(17(22)23)3-8-16(15)24-14-6-4-13(18)5-7-14/h3-9H,1-2H3,(H,22,23)
InChIKeyXVUHJVSSDYNIJW-UHFFFAOYSA-N
MW408.27 g/mol
LogP4.20
Rot. Bonds4

About 4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid

4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid (PubChem CID 6618895) has the molecular formula C17H14BrNO4S and a molecular weight of 408.27 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid
PubChem CID6618895
Molecular FormulaC17H14BrNO4S
Molecular Weight408.27 g/mol
Exact Mass406.98
IUPAC Name4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid
SMILESCC(=O)N(C(C)=O)c1cc(C(=O)O)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO4S/c1-10(20)19(11(2)21)15-9-12(17(22)23)3-8-16(15)24-14-6-4-13(18)5-7-14/h3-9H,1-2H3,(H,22,23)
InChIKeyXVUHJVSSDYNIJW-UHFFFAOYSA-N
XLogP4.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid (CID 6618895) is 4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid is CC(=O)N(C(C)=O)c1cc(C(=O)O)ccc1Sc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid?
The InChIKey is XVUHJVSSDYNIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4S/c1-10(20)19(11(2)21)15-9-12(17(22)23)3-8-16(15)24-14-6-4-13(18)5-7-14/h3-9H,1-2H3,(H,22,23).
What are the key properties of 4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid?
4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid has a molecular weight of 408.27 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-3-(diacetylamino)benzoic acid is sourced from PubChem (CID 6618895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).