2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid

C26H27NO5S — CID 58159082

IUPAC2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)O)C2COC(C(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C26H27NO5S/c1-18-12-14-22(15-13-18)33(30,31)27-25(26(28)29)21-16-23(32-17-21)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,21,23-25,27H,16-17H2,1H3,(H,28,29)
InChIKeyBRVNOSBZEWQAHO-UHFFFAOYSA-N
MW465.57 g/mol
LogP3.96
Rot. Bonds8

About 2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid

2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid (PubChem CID 58159082) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is 2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid
PubChem CID58159082
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Name2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)O)C2COC(C(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C26H27NO5S/c1-18-12-14-22(15-13-18)33(30,31)27-25(26(28)29)21-16-23(32-17-21)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,21,23-25,27H,16-17H2,1H3,(H,28,29)
InChIKeyBRVNOSBZEWQAHO-UHFFFAOYSA-N
XLogP3.96
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid (CID 58159082) is 2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid is Cc1ccc(S(=O)(=O)NC(C(=O)O)C2COC(C(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of 2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid?
The InChIKey is BRVNOSBZEWQAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-18-12-14-22(15-13-18)33(30,31)27-25(26(28)29)21-16-23(32-17-21)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,21,23-25,27H,16-17H2,1H3,(H,28,29).
What are the key properties of 2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid?
2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 465.57 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzhydryloxolan-3-yl)-2-[(4-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 58159082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).