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

C27H33NO5S — CID 142380268

IUPACN-(cyclobutylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCCc1ccc(N(CC2CCC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIInChI=1S/C27H33NO5S/c1-2-19-6-8-22(9-7-19)28(18-20-4-3-5-20)34(30,31)23-10-11-26-24(16-23)25(29)17-27(33-26)21-12-14-32-15-13-21/h6-11,16,20-21,27H,2-5,12-15,17-18H2,1H3
InChIKeyIOMXQWLFMWBLTD-UHFFFAOYSA-N
MW483.63 g/mol
LogP5.00
Rot. Bonds7

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

N-(cyclobutylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (PubChem CID 142380268) has the molecular formula C27H33NO5S and a molecular weight of 483.63 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
PubChem CID142380268
Molecular FormulaC27H33NO5S
Molecular Weight483.63 g/mol
Exact Mass483.21
IUPAC NameN-(cyclobutylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCCc1ccc(N(CC2CCC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIInChI=1S/C27H33NO5S/c1-2-19-6-8-22(9-7-19)28(18-20-4-3-5-20)34(30,31)23-10-11-26-24(16-23)25(29)17-27(33-26)21-12-14-32-15-13-21/h6-11,16,20-21,27H,2-5,12-15,17-18H2,1H3
InChIKeyIOMXQWLFMWBLTD-UHFFFAOYSA-N
XLogP5.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The IUPAC name of N-(cyclobutylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (CID 142380268) is N-(cyclobutylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.
What is the SMILES notation for N-(cyclobutylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The canonical SMILES for N-(cyclobutylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is CCc1ccc(N(CC2CCC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1.
What is the InChIKey of N-(cyclobutylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The InChIKey is IOMXQWLFMWBLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5S/c1-2-19-6-8-22(9-7-19)28(18-20-4-3-5-20)34(30,31)23-10-11-26-24(16-23)25(29)17-27(33-26)21-12-14-32-15-13-21/h6-11,16,20-21,27H,2-5,12-15,17-18H2,1H3.
What are the key properties of N-(cyclobutylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
N-(cyclobutylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide has a molecular weight of 483.63 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-N-(4-ethylphenyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 142380268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).