N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide

C27H35NO5S — CID 142380189

IUPACN-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(CC2CCOCC2)O3)cc1
InChIInChI=1S/C27H35NO5S/c1-4-20-5-7-22(8-6-20)28(18-19(2)3)34(30,31)24-9-10-27-25(17-24)26(29)16-23(33-27)15-21-11-13-32-14-12-21/h5-10,17,19,21,23H,4,11-16,18H2,1-3H3
InChIKeyYZGQXCINGJGXJC-UHFFFAOYSA-N
MW485.65 g/mol
LogP5.25
Rot. Bonds8

About N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide

N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (PubChem CID 142380189) has the molecular formula C27H35NO5S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
PubChem CID142380189
Molecular FormulaC27H35NO5S
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC NameN-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(CC2CCOCC2)O3)cc1
InChIInChI=1S/C27H35NO5S/c1-4-20-5-7-22(8-6-20)28(18-19(2)3)34(30,31)24-9-10-27-25(17-24)26(29)16-23(33-27)15-21-11-13-32-14-12-21/h5-10,17,19,21,23H,4,11-16,18H2,1-3H3
InChIKeyYZGQXCINGJGXJC-UHFFFAOYSA-N
XLogP5.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (CID 142380189) is N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)CC(CC2CCOCC2)O3)cc1.
What is the InChIKey of N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The InChIKey is YZGQXCINGJGXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5S/c1-4-20-5-7-22(8-6-20)28(18-19(2)3)34(30,31)24-9-10-27-25(17-24)26(29)16-23(33-27)15-21-11-13-32-14-12-21/h5-10,17,19,21,23H,4,11-16,18H2,1-3H3.
What are the key properties of N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide has a molecular weight of 485.65 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 142380189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).