N-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide

C26H34N2O5S — CID 142380236

IUPACN-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCC(C)CN(c1ccc(N(C)C)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIInChI=1S/C26H34N2O5S/c1-18(2)17-28(21-7-5-20(6-8-21)27(3)4)34(30,31)22-9-10-25-23(15-22)24(29)16-26(33-25)19-11-13-32-14-12-19/h5-10,15,18-19,26H,11-14,16-17H2,1-4H3
InChIKeyCCNXVTQJZNWCSZ-UHFFFAOYSA-N
MW486.63 g/mol
LogP4.36
Rot. Bonds7

About N-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide

N-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (PubChem CID 142380236) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
PubChem CID142380236
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC NameN-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
SMILESCC(C)CN(c1ccc(N(C)C)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIInChI=1S/C26H34N2O5S/c1-18(2)17-28(21-7-5-20(6-8-21)27(3)4)34(30,31)22-9-10-25-23(15-22)24(29)16-26(33-25)19-11-13-32-14-12-19/h5-10,15,18-19,26H,11-14,16-17H2,1-4H3
InChIKeyCCNXVTQJZNWCSZ-UHFFFAOYSA-N
XLogP4.36
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide (CID 142380236) is N-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is CC(C)CN(c1ccc(N(C)C)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
The InChIKey is CCNXVTQJZNWCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-18(2)17-28(21-7-5-20(6-8-21)27(3)4)34(30,31)22-9-10-25-23(15-22)24(29)16-26(33-25)19-11-13-32-14-12-19/h5-10,15,18-19,26H,11-14,16-17H2,1-4H3.
What are the key properties of N-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide?
N-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide has a molecular weight of 486.63 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 142380236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).