2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid

C33H27ClN2O4S — CID 146452492

IUPAC2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
SMILESO=C(O)c1ccccc1C(CCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C33H27ClN2O4S/c34-26-17-15-25-16-19-27(35-32(25)22-26)18-13-23-7-6-8-24(21-23)14-20-31(29-11-4-5-12-30(29)33(37)38)36-41(39,40)28-9-2-1-3-10-28/h1-13,15-19,21-22,31,36H,14,20H2,(H,37,38)/b18-13+
InChIKeyXRFYRSPUUFDAHD-QGOAFFKASA-N
MW583.11 g/mol
LogP7.41
Rot. Bonds10

About 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid

2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid (PubChem CID 146452492) has the molecular formula C33H27ClN2O4S and a molecular weight of 583.11 g/mol. Its IUPAC name is 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid.

Molecular Properties

Compound Name2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
PubChem CID146452492
Molecular FormulaC33H27ClN2O4S
Molecular Weight583.11 g/mol
Exact Mass582.14
IUPAC Name2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
SMILESO=C(O)c1ccccc1C(CCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C33H27ClN2O4S/c34-26-17-15-25-16-19-27(35-32(25)22-26)18-13-23-7-6-8-24(21-23)14-20-31(29-11-4-5-12-30(29)33(37)38)36-41(39,40)28-9-2-1-3-10-28/h1-13,15-19,21-22,31,36H,14,20H2,(H,37,38)/b18-13+
InChIKeyXRFYRSPUUFDAHD-QGOAFFKASA-N
XLogP7.41
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.11
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid?
The IUPAC name of 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid (CID 146452492) is 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid.
What is the SMILES notation for 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid?
The canonical SMILES for 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid is O=C(O)c1ccccc1C(CCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid?
The InChIKey is XRFYRSPUUFDAHD-QGOAFFKASA-N. The full InChI is InChI=1S/C33H27ClN2O4S/c34-26-17-15-25-16-19-27(35-32(25)22-26)18-13-23-7-6-8-24(21-23)14-20-31(29-11-4-5-12-30(29)33(37)38)36-41(39,40)28-9-2-1-3-10-28/h1-13,15-19,21-22,31,36H,14,20H2,(H,37,38)/b18-13+.
What are the key properties of 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid?
2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid has a molecular weight of 583.11 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid is sourced from PubChem (CID 146452492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).