2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

C21H18BrNO4S2 — CID 122622803

IUPAC2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H18BrNO4S2/c22-16-6-9-18(10-7-16)29(26,27)23-20-11-8-17(14-19(20)21(24)25)28-13-12-15-4-2-1-3-5-15/h1-11,14,23H,12-13H2,(H,24,25)
InChIKeyFCMHDQKBESFCQC-UHFFFAOYSA-N
MW492.42 g/mol
LogP5.28
Rot. Bonds8

About 2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid

2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid (PubChem CID 122622803) has the molecular formula C21H18BrNO4S2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
PubChem CID122622803
Molecular FormulaC21H18BrNO4S2
Molecular Weight492.42 g/mol
Exact Mass490.99
IUPAC Name2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H18BrNO4S2/c22-16-6-9-18(10-7-16)29(26,27)23-20-11-8-17(14-19(20)21(24)25)28-13-12-15-4-2-1-3-5-15/h1-11,14,23H,12-13H2,(H,24,25)
InChIKeyFCMHDQKBESFCQC-UHFFFAOYSA-N
XLogP5.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid (CID 122622803) is 2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The canonical SMILES for 2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid is O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
The InChIKey is FCMHDQKBESFCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4S2/c22-16-6-9-18(10-7-16)29(26,27)23-20-11-8-17(14-19(20)21(24)25)28-13-12-15-4-2-1-3-5-15/h1-11,14,23H,12-13H2,(H,24,25).
What are the key properties of 2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid?
2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid has a molecular weight of 492.42 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonylamino]-5-(2-phenylethylsulfanyl)benzoic acid is sourced from PubChem (CID 122622803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).