4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid

C26H29NO5S — CID 22171378

IUPAC4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid
SMILESCC(C)S(=O)(=O)c1cc(-c2ccc(CCNCC(O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H29NO5S/c1-18(2)33(31,32)25-16-22(12-13-23(25)26(29)30)20-10-8-19(9-11-20)14-15-27-17-24(28)21-6-4-3-5-7-21/h3-13,16,18,24,27-28H,14-15,17H2,1-2H3,(H,29,30)
InChIKeyRQBAOGFNBSYIMT-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.10
Rot. Bonds10

About 4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid

4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid (PubChem CID 22171378) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid
PubChem CID22171378
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Name4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid
SMILESCC(C)S(=O)(=O)c1cc(-c2ccc(CCNCC(O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H29NO5S/c1-18(2)33(31,32)25-16-22(12-13-23(25)26(29)30)20-10-8-19(9-11-20)14-15-27-17-24(28)21-6-4-3-5-7-21/h3-13,16,18,24,27-28H,14-15,17H2,1-2H3,(H,29,30)
InChIKeyRQBAOGFNBSYIMT-UHFFFAOYSA-N
XLogP4.10
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid?
The IUPAC name of 4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid (CID 22171378) is 4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid?
The canonical SMILES for 4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid is CC(C)S(=O)(=O)c1cc(-c2ccc(CCNCC(O)c3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid?
The InChIKey is RQBAOGFNBSYIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-18(2)33(31,32)25-16-22(12-13-23(25)26(29)30)20-10-8-19(9-11-20)14-15-27-17-24(28)21-6-4-3-5-7-21/h3-13,16,18,24,27-28H,14-15,17H2,1-2H3,(H,29,30).
What are the key properties of 4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid?
4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid has a molecular weight of 467.59 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid is sourced from PubChem (CID 22171378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).