N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide

C26H30F3NO5S — CID 142380217

IUPACN-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide
SMILESCC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIInChI=1S/C26H30F3NO5S/c1-17(2)15-30(16-19-5-3-4-6-22(19)26(27,28)29)36(32,33)20-7-8-24-21(13-20)23(31)14-25(35-24)18-9-11-34-12-10-18/h3-8,13,17-18,25H,9-12,14-16H2,1-2H3
InChIKeyLEPQPDCNPOOARB-UHFFFAOYSA-N
MW525.59 g/mol
LogP5.31
Rot. Bonds7

About N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide

N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide (PubChem CID 142380217) has the molecular formula C26H30F3NO5S and a molecular weight of 525.59 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide
PubChem CID142380217
Molecular FormulaC26H30F3NO5S
Molecular Weight525.59 g/mol
Exact Mass525.18
IUPAC NameN-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide
SMILESCC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIInChI=1S/C26H30F3NO5S/c1-17(2)15-30(16-19-5-3-4-6-22(19)26(27,28)29)36(32,33)20-7-8-24-21(13-20)23(31)14-25(35-24)18-9-11-34-12-10-18/h3-8,13,17-18,25H,9-12,14-16H2,1-2H3
InChIKeyLEPQPDCNPOOARB-UHFFFAOYSA-N
XLogP5.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide?
The IUPAC name of N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide (CID 142380217) is N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide?
The canonical SMILES for N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide is CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2.
What is the InChIKey of N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide?
The InChIKey is LEPQPDCNPOOARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO5S/c1-17(2)15-30(16-19-5-3-4-6-22(19)26(27,28)29)36(32,33)20-7-8-24-21(13-20)23(31)14-25(35-24)18-9-11-34-12-10-18/h3-8,13,17-18,25H,9-12,14-16H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide?
N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide has a molecular weight of 525.59 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 142380217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).