N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide

C26H33NO5S — CID 142380239

IUPACN-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)c(C)c1
InChIInChI=1S/C26H33NO5S/c1-17(2)16-27(23-7-5-18(3)13-19(23)4)33(29,30)21-6-8-25-22(14-21)24(28)15-26(32-25)20-9-11-31-12-10-20/h5-8,13-14,17,20,26H,9-12,15-16H2,1-4H3
InChIKeyGTJCSMKAFTVMDC-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.92
Rot. Bonds6

About N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide

N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (PubChem CID 142380239) has the molecular formula C26H33NO5S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
PubChem CID142380239
Molecular FormulaC26H33NO5S
Molecular Weight471.62 g/mol
Exact Mass471.21
IUPAC NameN-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)c(C)c1
InChIInChI=1S/C26H33NO5S/c1-17(2)16-27(23-7-5-18(3)13-19(23)4)33(29,30)21-6-8-25-22(14-21)24(28)15-26(32-25)20-9-11-31-12-10-20/h5-8,13-14,17,20,26H,9-12,15-16H2,1-4H3
InChIKeyGTJCSMKAFTVMDC-UHFFFAOYSA-N
XLogP4.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (CID 142380239) is N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The InChIKey is GTJCSMKAFTVMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5S/c1-17(2)16-27(23-7-5-18(3)13-19(23)4)33(29,30)21-6-8-25-22(14-21)24(28)15-26(32-25)20-9-11-31-12-10-20/h5-8,13-14,17,20,26H,9-12,15-16H2,1-4H3.
What are the key properties of N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide has a molecular weight of 471.62 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 142380239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).