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

C28H37NO5S — CID 142380191

IUPACN-(4-tert-butylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCC(C)CN(c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIInChI=1S/C28H37NO5S/c1-19(2)18-29(22-8-6-21(7-9-22)28(3,4)5)35(31,32)23-10-11-26-24(16-23)25(30)17-27(34-26)20-12-14-33-15-13-20/h6-11,16,19-20,27H,12-15,17-18H2,1-5H3
InChIKeyHGMLYYLVYVLCBP-UHFFFAOYSA-N
MW499.67 g/mol
LogP5.60
Rot. Bonds6

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

N-(4-tert-butylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (PubChem CID 142380191) has the molecular formula C28H37NO5S and a molecular weight of 499.67 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
PubChem CID142380191
Molecular FormulaC28H37NO5S
Molecular Weight499.67 g/mol
Exact Mass499.24
IUPAC NameN-(4-tert-butylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCC(C)CN(c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIInChI=1S/C28H37NO5S/c1-19(2)18-29(22-8-6-21(7-9-22)28(3,4)5)35(31,32)23-10-11-26-24(16-23)25(30)17-27(34-26)20-12-14-33-15-13-20/h6-11,16,19-20,27H,12-15,17-18H2,1-5H3
InChIKeyHGMLYYLVYVLCBP-UHFFFAOYSA-N
XLogP5.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.67
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (CID 142380191) is N-(4-tert-butylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is CC(C)CN(c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2.
What is the InChIKey of N-(4-tert-butylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The InChIKey is HGMLYYLVYVLCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5S/c1-19(2)18-29(22-8-6-21(7-9-22)28(3,4)5)35(31,32)23-10-11-26-24(16-23)25(30)17-27(34-26)20-12-14-33-15-13-20/h6-11,16,19-20,27H,12-15,17-18H2,1-5H3.
What are the key properties of N-(4-tert-butylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
N-(4-tert-butylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide has a molecular weight of 499.67 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 142380191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).