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

C26H30ClNO5S — CID 24824483

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid;hydrochloride
SMILESCC(C)S(=O)(=O)c1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl
InChIInChI=1S/C26H29NO5S.ClH/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);1H/t24-;/m0./s1
InChIKeyDIBOXGFSQZGWSX-JIDHJSLPSA-N
MW504.05 g/mol
LogP4.52
Rot. Bonds10

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

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid;hydrochloride (PubChem CID 24824483) has the molecular formula C26H30ClNO5S and a molecular weight of 504.05 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid;hydrochloride
PubChem CID24824483
Molecular FormulaC26H30ClNO5S
Molecular Weight504.05 g/mol
Exact Mass503.15
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid;hydrochloride
SMILESCC(C)S(=O)(=O)c1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl
InChIInChI=1S/C26H29NO5S.ClH/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);1H/t24-;/m0./s1
InChIKeyDIBOXGFSQZGWSX-JIDHJSLPSA-N
XLogP4.52
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.05
LogP ≤ 54.52
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-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid;hydrochloride?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid;hydrochloride (CID 24824483) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid;hydrochloride.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid;hydrochloride?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid;hydrochloride is CC(C)S(=O)(=O)c1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid;hydrochloride?
The InChIKey is DIBOXGFSQZGWSX-JIDHJSLPSA-N. The full InChI is InChI=1S/C26H29NO5S.ClH/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);1H/t24-;/m0./s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid;hydrochloride?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid;hydrochloride has a molecular weight of 504.05 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid;hydrochloride is sourced from PubChem (CID 24824483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).