N-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide

C21H23N3O4S — CID 46394783

IUPACN-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)c(C)c1
InChIInChI=1S/C21H23N3O4S/c1-4-24(5-2)16-6-8-19(14(3)10-16)23-29(25,26)17-7-9-20-18(11-17)21-15(13-27-20)12-22-28-21/h6-12,23H,4-5,13H2,1-3H3
InChIKeyLDFCFWAQTQZUOH-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.19
Rot. Bonds6

About N-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide

N-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide (PubChem CID 46394783) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide
PubChem CID46394783
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)c(C)c1
InChIInChI=1S/C21H23N3O4S/c1-4-24(5-2)16-6-8-19(14(3)10-16)23-29(25,26)17-7-9-20-18(11-17)21-15(13-27-20)12-22-28-21/h6-12,23H,4-5,13H2,1-3H3
InChIKeyLDFCFWAQTQZUOH-UHFFFAOYSA-N
XLogP4.19
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-difluorophenyl)-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide
CID 46394712
N-(2-methoxyphenyl)-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide
CID 46394791
N-(4-fluorophenyl)-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide
CID 46394722
4-tert-butyl-N-[4-(diethylamino)-2-methylphenyl]benzenesulfonamide
CID 1020031
N-[(2,5-dimethoxyphenyl)methyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide
CID 46394800
N-[4-(diethylamino)-2-methylphenyl]-4-propan-2-ylbenzenesulfonamide
CID 3535359
N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 146025113
3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid
CID 25043576
8-fluoro-4H-chromeno[3,4-d][1,2]oxazole
CID 55255299
N-[4-(diethylamino)-2-methylphenyl]naphthalene-1-sulfonamide
CID 3863600
N-[4-(diethylamino)-2-methylphenyl]-3,3-dimethyl-1-(2-methylpropanoyl)-2H-indole-5-sulfonamide
CID 53105717
N-[4-(diethylamino)-2-methylphenyl]-4-methoxy-2-methylbenzenesulfonamide
CID 113098997

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide (CID 46394783) is N-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide is CCN(CC)c1ccc(NS(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide?
The InChIKey is LDFCFWAQTQZUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-24(5-2)16-6-8-19(14(3)10-16)23-29(25,26)17-7-9-20-18(11-17)21-15(13-27-20)12-22-28-21/h6-12,23H,4-5,13H2,1-3H3.
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide?
N-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide has a molecular weight of 413.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-4H-chromeno[3,4-d][1,2]oxazole-8-sulfonamide is sourced from PubChem (CID 46394783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).