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

C27H29NO6S — CID 58159066

IUPAC2-[5-(4-methylphenyl)-4-phenylmethoxyoxolan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(C2OCC(C(NS(=O)(=O)c3ccc(C)cc3)C(=O)O)C2OCc2ccccc2)cc1
InChIInChI=1S/C27H29NO6S/c1-18-8-12-21(13-9-18)25-26(33-16-20-6-4-3-5-7-20)23(17-34-25)24(27(29)30)28-35(31,32)22-14-10-19(2)11-15-22/h3-15,23-26,28H,16-17H2,1-2H3,(H,29,30)
InChIKeyGLIANSKCBWAYEM-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.01
Rot. Bonds9

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

2-[5-(4-methylphenyl)-4-phenylmethoxyoxolan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid (PubChem CID 58159066) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)-4-phenylmethoxyoxolan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)-4-phenylmethoxyoxolan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid
PubChem CID58159066
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Name2-[5-(4-methylphenyl)-4-phenylmethoxyoxolan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(C2OCC(C(NS(=O)(=O)c3ccc(C)cc3)C(=O)O)C2OCc2ccccc2)cc1
InChIInChI=1S/C27H29NO6S/c1-18-8-12-21(13-9-18)25-26(33-16-20-6-4-3-5-7-20)23(17-34-25)24(27(29)30)28-35(31,32)22-14-10-19(2)11-15-22/h3-15,23-26,28H,16-17H2,1-2H3,(H,29,30)
InChIKeyGLIANSKCBWAYEM-UHFFFAOYSA-N
XLogP4.01
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)-4-phenylmethoxyoxolan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[5-(4-methylphenyl)-4-phenylmethoxyoxolan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid (CID 58159066) is 2-[5-(4-methylphenyl)-4-phenylmethoxyoxolan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[5-(4-methylphenyl)-4-phenylmethoxyoxolan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[5-(4-methylphenyl)-4-phenylmethoxyoxolan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid is Cc1ccc(C2OCC(C(NS(=O)(=O)c3ccc(C)cc3)C(=O)O)C2OCc2ccccc2)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)-4-phenylmethoxyoxolan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid?
The InChIKey is GLIANSKCBWAYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-18-8-12-21(13-9-18)25-26(33-16-20-6-4-3-5-7-20)23(17-34-25)24(27(29)30)28-35(31,32)22-14-10-19(2)11-15-22/h3-15,23-26,28H,16-17H2,1-2H3,(H,29,30).
What are the key properties of 2-[5-(4-methylphenyl)-4-phenylmethoxyoxolan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid?
2-[5-(4-methylphenyl)-4-phenylmethoxyoxolan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 495.60 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)-4-phenylmethoxyoxolan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 58159066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).