2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H33NO6S — CID 90380293

IUPAC2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NS(=O)(=O)Cc2ccccc2)cc(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C29H33NO6S/c1-19-15-23(30-37(33,34)18-20-9-6-5-7-10-20)17-24(27(28(31)32)36-29(2,3)4)26(19)22-12-13-25-21(16-22)11-8-14-35-25/h5-7,9-10,12-13,15-17,27,30H,8,11,14,18H2,1-4H3,(H,31,32)
InChIKeyKLDYUOOMOFMVMW-UHFFFAOYSA-N
MW523.65 g/mol
LogP5.87
Rot. Bonds8

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

2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380293) has the molecular formula C29H33NO6S and a molecular weight of 523.65 g/mol. Its IUPAC name is 2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380293
Molecular FormulaC29H33NO6S
Molecular Weight523.65 g/mol
Exact Mass523.20
IUPAC Name2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NS(=O)(=O)Cc2ccccc2)cc(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C29H33NO6S/c1-19-15-23(30-37(33,34)18-20-9-6-5-7-10-20)17-24(27(28(31)32)36-29(2,3)4)26(19)22-12-13-25-21(16-22)11-8-14-35-25/h5-7,9-10,12-13,15-17,27,30H,8,11,14,18H2,1-4H3,(H,31,32)
InChIKeyKLDYUOOMOFMVMW-UHFFFAOYSA-N
XLogP5.87
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.65
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380293) is 2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(NS(=O)(=O)Cc2ccccc2)cc(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2.
What is the InChIKey of 2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KLDYUOOMOFMVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6S/c1-19-15-23(30-37(33,34)18-20-9-6-5-7-10-20)17-24(27(28(31)32)36-29(2,3)4)26(19)22-12-13-25-21(16-22)11-8-14-35-25/h5-7,9-10,12-13,15-17,27,30H,8,11,14,18H2,1-4H3,(H,31,32).
What are the key properties of 2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 523.65 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzylsulfonylamino)-2-(3,4-dihydro-2H-chromen-6-yl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).