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

C25H28N2O5S — CID 142380232

IUPACN-(4-cyanophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCC(C)CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIInChI=1S/C25H28N2O5S/c1-17(2)16-27(20-5-3-18(15-26)4-6-20)33(29,30)21-7-8-24-22(13-21)23(28)14-25(32-24)19-9-11-31-12-10-19/h3-8,13,17,19,25H,9-12,14,16H2,1-2H3
InChIKeyLCVFHNSXCIFNME-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.17
Rot. Bonds6

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

N-(4-cyanophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (PubChem CID 142380232) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-(4-cyanophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
PubChem CID142380232
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC NameN-(4-cyanophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCC(C)CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIInChI=1S/C25H28N2O5S/c1-17(2)16-27(20-5-3-18(15-26)4-6-20)33(29,30)21-7-8-24-22(13-21)23(28)14-25(32-24)19-9-11-31-12-10-19/h3-8,13,17,19,25H,9-12,14,16H2,1-2H3
InChIKeyLCVFHNSXCIFNME-UHFFFAOYSA-N
XLogP4.17
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The IUPAC name of N-(4-cyanophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (CID 142380232) is N-(4-cyanophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.
What is the SMILES notation for N-(4-cyanophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The canonical SMILES for N-(4-cyanophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is CC(C)CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2.
What is the InChIKey of N-(4-cyanophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The InChIKey is LCVFHNSXCIFNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-17(2)16-27(20-5-3-18(15-26)4-6-20)33(29,30)21-7-8-24-22(13-21)23(28)14-25(32-24)19-9-11-31-12-10-19/h3-8,13,17,19,25H,9-12,14,16H2,1-2H3.
What are the key properties of N-(4-cyanophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
N-(4-cyanophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide has a molecular weight of 468.58 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 142380232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).