3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid

C26H35NO5S — CID 153399395

IUPAC3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCCCCCC1CCC(NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H35NO5S/c28-26(29)19-16-22-10-6-7-13-25(22)32-20-8-2-3-9-21-14-17-23(18-15-21)27-33(30,31)24-11-4-1-5-12-24/h1,4-7,10-13,21,23,27H,2-3,8-9,14-20H2,(H,28,29)
InChIKeyMRIAHZYVTQCDBW-UHFFFAOYSA-N
MW473.64 g/mol
LogP5.18
Rot. Bonds13

About 3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid

3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid (PubChem CID 153399395) has the molecular formula C26H35NO5S and a molecular weight of 473.64 g/mol. Its IUPAC name is 3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid
PubChem CID153399395
Molecular FormulaC26H35NO5S
Molecular Weight473.64 g/mol
Exact Mass473.22
IUPAC Name3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCCCCCC1CCC(NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H35NO5S/c28-26(29)19-16-22-10-6-7-13-25(22)32-20-8-2-3-9-21-14-17-23(18-15-21)27-33(30,31)24-11-4-1-5-12-24/h1,4-7,10-13,21,23,27H,2-3,8-9,14-20H2,(H,28,29)
InChIKeyMRIAHZYVTQCDBW-UHFFFAOYSA-N
XLogP5.18
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.18
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 3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid (CID 153399395) is 3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid is O=C(O)CCc1ccccc1OCCCCCC1CCC(NS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid?
The InChIKey is MRIAHZYVTQCDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5S/c28-26(29)19-16-22-10-6-7-13-25(22)32-20-8-2-3-9-21-14-17-23(18-15-21)27-33(30,31)24-11-4-1-5-12-24/h1,4-7,10-13,21,23,27H,2-3,8-9,14-20H2,(H,28,29).
What are the key properties of 3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid?
3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid has a molecular weight of 473.64 g/mol, XLogP of 5.18, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[4-(benzenesulfonamido)cyclohexyl]pentoxy]phenyl]propanoic acid is sourced from PubChem (CID 153399395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).