3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid

C24H28ClN3O4S — CID 139688596

IUPAC3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid
SMILESCC(CCC(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccc(CCC(=O)O)cc1)n1ccnc1
InChIInChI=1S/C24H28ClN3O4S/c1-18(28-15-14-26-17-28)2-6-21(20-7-3-19(4-8-20)5-13-24(29)30)16-27-33(31,32)23-11-9-22(25)10-12-23/h3-4,7-12,14-15,17-18,21,27H,2,5-6,13,16H2,1H3,(H,29,30)
InChIKeyZVIJEVMWLOZPOH-UHFFFAOYSA-N
MW490.03 g/mol
LogP4.66
Rot. Bonds12

About 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid

3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid (PubChem CID 139688596) has the molecular formula C24H28ClN3O4S and a molecular weight of 490.03 g/mol. Its IUPAC name is 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid
PubChem CID139688596
Molecular FormulaC24H28ClN3O4S
Molecular Weight490.03 g/mol
Exact Mass489.15
IUPAC Name3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid
SMILESCC(CCC(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccc(CCC(=O)O)cc1)n1ccnc1
InChIInChI=1S/C24H28ClN3O4S/c1-18(28-15-14-26-17-28)2-6-21(20-7-3-19(4-8-20)5-13-24(29)30)16-27-33(31,32)23-11-9-22(25)10-12-23/h3-4,7-12,14-15,17-18,21,27H,2,5-6,13,16H2,1H3,(H,29,30)
InChIKeyZVIJEVMWLOZPOH-UHFFFAOYSA-N
XLogP4.66
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid (CID 139688596) is 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid is CC(CCC(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccc(CCC(=O)O)cc1)n1ccnc1.
What is the InChIKey of 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid?
The InChIKey is ZVIJEVMWLOZPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4S/c1-18(28-15-14-26-17-28)2-6-21(20-7-3-19(4-8-20)5-13-24(29)30)16-27-33(31,32)23-11-9-22(25)10-12-23/h3-4,7-12,14-15,17-18,21,27H,2,5-6,13,16H2,1H3,(H,29,30).
What are the key properties of 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid?
3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid has a molecular weight of 490.03 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-imidazol-1-ylhexan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 139688596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).