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

C26H33NO5S — CID 166628145

IUPAC(2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)C[C@H](C2CCOCC2)O3)cc1
InChIInChI=1S/C26H33NO5S/c1-4-19-5-7-21(8-6-19)27(17-18(2)3)33(29,30)22-9-10-25-23(15-22)24(28)16-26(32-25)20-11-13-31-14-12-20/h5-10,15,18,20,26H,4,11-14,16-17H2,1-3H3/t26-/m1/s1
InChIKeyCIBPIVAQARQOML-AREMUKBSSA-N
MW471.62 g/mol
LogP4.86
Rot. Bonds7

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

(2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (PubChem CID 166628145) has the molecular formula C26H33NO5S and a molecular weight of 471.62 g/mol. Its IUPAC name is (2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound Name(2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
PubChem CID166628145
Molecular FormulaC26H33NO5S
Molecular Weight471.62 g/mol
Exact Mass471.21
IUPAC Name(2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)C[C@H](C2CCOCC2)O3)cc1
InChIInChI=1S/C26H33NO5S/c1-4-19-5-7-21(8-6-19)27(17-18(2)3)33(29,30)22-9-10-25-23(15-22)24(28)16-26(32-25)20-11-13-31-14-12-20/h5-10,15,18,20,26H,4,11-14,16-17H2,1-3H3/t26-/m1/s1
InChIKeyCIBPIVAQARQOML-AREMUKBSSA-N
XLogP4.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide with MolForge

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Related Compounds

N-(2-fluorophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 151534902
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380248
2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonyl chloride
CID 142380257
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380397
N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-1-[(3-oxocyclopentyl)methyl]-2,3-dihydroquinoline-6-sulfonamide
CID 149438987
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 135134029
N-cyclobutyl-N-(2,4-dimethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 142380354
3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 137445853
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121429520
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]benzenesulfonamide
CID 121414176
N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide
CID 121429420
6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one
CID 142380319

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The IUPAC name of (2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (CID 166628145) is (2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.
What is the SMILES notation for (2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The canonical SMILES for (2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)C[C@H](C2CCOCC2)O3)cc1.
What is the InChIKey of (2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The InChIKey is CIBPIVAQARQOML-AREMUKBSSA-N. The full InChI is InChI=1S/C26H33NO5S/c1-4-19-5-7-21(8-6-19)27(17-18(2)3)33(29,30)22-9-10-25-23(15-22)24(28)16-26(32-25)20-11-13-31-14-12-20/h5-10,15,18,20,26H,4,11-14,16-17H2,1-3H3/t26-/m1/s1.
What are the key properties of (2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
(2R)-N-(4-ethylphenyl)-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 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 166628145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).