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

C26H31NO5S — CID 142380354

IUPACN-cyclobutyl-N-(2,4-dimethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCc1ccc(N(C2CCC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)c(C)c1
InChIInChI=1S/C26H31NO5S/c1-17-6-8-23(18(2)14-17)27(20-4-3-5-20)33(29,30)21-7-9-25-22(15-21)24(28)16-26(32-25)19-10-12-31-13-11-19/h6-9,14-15,19-20,26H,3-5,10-13,16H2,1-2H3
InChIKeyTYUBIUXHZBTYJM-UHFFFAOYSA-N
MW469.60 g/mol
LogP4.81
Rot. Bonds5

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

N-cyclobutyl-N-(2,4-dimethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (PubChem CID 142380354) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is N-cyclobutyl-N-(2,4-dimethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-N-(2,4-dimethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
PubChem CID142380354
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC NameN-cyclobutyl-N-(2,4-dimethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCc1ccc(N(C2CCC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)c(C)c1
InChIInChI=1S/C26H31NO5S/c1-17-6-8-23(18(2)14-17)27(20-4-3-5-20)33(29,30)21-7-9-25-22(15-21)24(28)16-26(32-25)19-10-12-31-13-11-19/h6-9,14-15,19-20,26H,3-5,10-13,16H2,1-2H3
InChIKeyTYUBIUXHZBTYJM-UHFFFAOYSA-N
XLogP4.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 142380189
N-(4-tert-butylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 142380191
N-(4-ethylphenyl)-N-(2-methylpropyl)-2-[1-(oxan-4-yl)ethyl]-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 142380204
N-(2,4-difluorophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 142380223
N-(4-fluorophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 142380229
N-(4-cyanophenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 142380232
2-(1-cyclopentylsulfonylpiperidin-4-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 142380235
N-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 142380236
N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 142380239
N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 142380247
N-(cyclobutylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 142380268
N-(cyclopropylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 142380272

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-(2,4-dimethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The IUPAC name of N-cyclobutyl-N-(2,4-dimethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (CID 142380354) is N-cyclobutyl-N-(2,4-dimethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.
What is the SMILES notation for N-cyclobutyl-N-(2,4-dimethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The canonical SMILES for N-cyclobutyl-N-(2,4-dimethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is Cc1ccc(N(C2CCC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)c(C)c1.
What is the InChIKey of N-cyclobutyl-N-(2,4-dimethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The InChIKey is TYUBIUXHZBTYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5S/c1-17-6-8-23(18(2)14-17)27(20-4-3-5-20)33(29,30)21-7-9-25-22(15-21)24(28)16-26(32-25)19-10-12-31-13-11-19/h6-9,14-15,19-20,26H,3-5,10-13,16H2,1-2H3.
What are the key properties of N-cyclobutyl-N-(2,4-dimethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
N-cyclobutyl-N-(2,4-dimethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide has a molecular weight of 469.60 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-(2,4-dimethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 142380354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).