5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid

C16H13BrClNO3S — CID 1239105

IUPAC5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSCc1ccc(Cl)cc1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C16H13BrClNO3S/c17-11-3-6-14(13(7-11)16(21)22)19-15(20)9-23-8-10-1-4-12(18)5-2-10/h1-7H,8-9H2,(H,19,20)(H,21,22)
InChIKeyWXLLMRHXTHMFQQ-UHFFFAOYSA-N
MW414.71 g/mol
LogP4.67
Rot. Bonds6

About 5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid

5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid (PubChem CID 1239105) has the molecular formula C16H13BrClNO3S and a molecular weight of 414.71 g/mol. Its IUPAC name is 5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid
PubChem CID1239105
Molecular FormulaC16H13BrClNO3S
Molecular Weight414.71 g/mol
Exact Mass412.95
IUPAC Name5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid
SMILESO=C(CSCc1ccc(Cl)cc1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C16H13BrClNO3S/c17-11-3-6-14(13(7-11)16(21)22)19-15(20)9-23-8-10-1-4-12(18)5-2-10/h1-7H,8-9H2,(H,19,20)(H,21,22)
InChIKeyWXLLMRHXTHMFQQ-UHFFFAOYSA-N
XLogP4.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid (CID 1239105) is 5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid is O=C(CSCc1ccc(Cl)cc1)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
The InChIKey is WXLLMRHXTHMFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO3S/c17-11-3-6-14(13(7-11)16(21)22)19-15(20)9-23-8-10-1-4-12(18)5-2-10/h1-7H,8-9H2,(H,19,20)(H,21,22).
What are the key properties of 5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid?
5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid has a molecular weight of 414.71 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 1239105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).