2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid

C21H15BrClNO3S — CID 24986339

IUPAC2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1NC(=O)C(Sc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H15BrClNO3S/c22-14-6-9-16(10-7-14)28-19(13-4-2-1-3-5-13)20(25)24-18-11-8-15(23)12-17(18)21(26)27/h1-12,19H,(H,24,25)(H,26,27)
InChIKeyBVNZTRPWWPZOBT-UHFFFAOYSA-N
MW476.78 g/mol
LogP6.27
Rot. Bonds6

About 2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid

2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid (PubChem CID 24986339) has the molecular formula C21H15BrClNO3S and a molecular weight of 476.78 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid
PubChem CID24986339
Molecular FormulaC21H15BrClNO3S
Molecular Weight476.78 g/mol
Exact Mass474.96
IUPAC Name2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1NC(=O)C(Sc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H15BrClNO3S/c22-14-6-9-16(10-7-14)28-19(13-4-2-1-3-5-13)20(25)24-18-11-8-15(23)12-17(18)21(26)27/h1-12,19H,(H,24,25)(H,26,27)
InChIKeyBVNZTRPWWPZOBT-UHFFFAOYSA-N
XLogP6.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.78
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid (CID 24986339) is 2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid is O=C(O)c1cc(Cl)ccc1NC(=O)C(Sc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid?
The InChIKey is BVNZTRPWWPZOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClNO3S/c22-14-6-9-16(10-7-14)28-19(13-4-2-1-3-5-13)20(25)24-18-11-8-15(23)12-17(18)21(26)27/h1-12,19H,(H,24,25)(H,26,27).
What are the key properties of 2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid?
2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid has a molecular weight of 476.78 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-5-chlorobenzoic acid is sourced from PubChem (CID 24986339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).