6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid

C25H27ClN2O4S — CID 3077003

IUPAC6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid
SMILESO=C(O)CCCCC(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIInChI=1S/C25H27ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-4,7-14,16,18,24,28H,1-2,5-6,15,17H2,(H,29,30)
InChIKeyOXTRWYUMANEPHR-UHFFFAOYSA-N
MW487.02 g/mol
LogP5.03
Rot. Bonds12

About 6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid

6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid (PubChem CID 3077003) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is 6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid.

Molecular Properties

Compound Name6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid
PubChem CID3077003
Molecular FormulaC25H27ClN2O4S
Molecular Weight487.02 g/mol
Exact Mass486.14
IUPAC Name6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid
SMILESO=C(O)CCCCC(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIInChI=1S/C25H27ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-4,7-14,16,18,24,28H,1-2,5-6,15,17H2,(H,29,30)
InChIKeyOXTRWYUMANEPHR-UHFFFAOYSA-N
XLogP5.03
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid?
The IUPAC name of 6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid (CID 3077003) is 6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid.
What is the SMILES notation for 6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid?
The canonical SMILES for 6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid is O=C(O)CCCCC(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1.
What is the InChIKey of 6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid?
The InChIKey is OXTRWYUMANEPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-4,7-14,16,18,24,28H,1-2,5-6,15,17H2,(H,29,30).
What are the key properties of 6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid?
6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid has a molecular weight of 487.02 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid is sourced from PubChem (CID 3077003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).