2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H32N2O6S — CID 90377438

IUPAC2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NS(=O)(=O)c2ccccc2C#N)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C30H32N2O6S/c1-18-15-23(32-39(35,36)25-11-7-6-9-22(25)17-31)19(2)27(28(29(33)34)38-30(3,4)5)26(18)21-12-13-24-20(16-21)10-8-14-37-24/h6-7,9,11-13,15-16,28,32H,8,10,14H2,1-5H3,(H,33,34)
InChIKeyZLDHVGKTPRTSND-UHFFFAOYSA-N
MW548.66 g/mol
LogP5.91
Rot. Bonds7

About 2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377438) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is 2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90377438
Molecular FormulaC30H32N2O6S
Molecular Weight548.66 g/mol
Exact Mass548.20
IUPAC Name2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NS(=O)(=O)c2ccccc2C#N)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C30H32N2O6S/c1-18-15-23(32-39(35,36)25-11-7-6-9-22(25)17-31)19(2)27(28(29(33)34)38-30(3,4)5)26(18)21-12-13-24-20(16-21)10-8-14-37-24/h6-7,9,11-13,15-16,28,32H,8,10,14H2,1-5H3,(H,33,34)
InChIKeyZLDHVGKTPRTSND-UHFFFAOYSA-N
XLogP5.91
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377438) is 2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(NS(=O)(=O)c2ccccc2C#N)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2.
What is the InChIKey of 2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ZLDHVGKTPRTSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-18-15-23(32-39(35,36)25-11-7-6-9-22(25)17-31)19(2)27(28(29(33)34)38-30(3,4)5)26(18)21-12-13-24-20(16-21)10-8-14-37-24/h6-7,9,11-13,15-16,28,32H,8,10,14H2,1-5H3,(H,33,34).
What are the key properties of 2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 548.66 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).