N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide

C19H23N3O4S — CID 146025113

IUPACN-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)c(C)c1
InChIInChI=1S/C19H23N3O4S/c1-5-22(6-2)14-7-9-16(13(3)11-14)20-27(24,25)15-8-10-18-17(12-15)21(4)19(23)26-18/h7-12,20H,5-6H2,1-4H3
InChIKeyBQVIWQDFVFNEQV-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.09
Rot. Bonds6

About N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide

N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide (PubChem CID 146025113) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
PubChem CID146025113
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)c(C)c1
InChIInChI=1S/C19H23N3O4S/c1-5-22(6-2)14-7-9-16(13(3)11-14)20-27(24,25)15-8-10-18-17(12-15)21(4)19(23)26-18/h7-12,20H,5-6H2,1-4H3
InChIKeyBQVIWQDFVFNEQV-UHFFFAOYSA-N
XLogP3.09
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.09
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

6-Iodo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-2,3-dihydroindole
CID 10413595
1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-2,2-dimethyl-3H-indole
CID 44369415
methyl 2-oxo-5-(piperidin-1-ylsulfonyl)-1,3-benzoxazole-3(2H)-carboxylate
CID 712076
N-[4-(3-Methyl-2-oxo-2,3-dihydro-benzooxazole-6-sulfonylamino)-phenyl]-acetamide
CID 1093454
6-(2,3-Dihydroindol-1-ylsulfonyl)-3-methyl-1,3-benzoxazol-2-one
CID 1965778
N-(3-ethylphenyl)-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
CID 3245899
N-(3-fluoro-4-methylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 5308219
5-Iodo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-2,3-dihydroindole
CID 17940121
N-(2,5-dimethylphenyl)-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]acetamide
CID 50919367
3-methyl-N-(4-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 751870
3-Methyl-2-oxo-2,3-dihydro-benzooxazole-6-sulfonic acid (2,3-dimethyl-phenyl)-amide
CID 1093443
N-(3,4-dimethylphenyl)-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
CID 20858997

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide (CID 146025113) is N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide is CCN(CC)c1ccc(NS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
The InChIKey is BQVIWQDFVFNEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-5-22(6-2)14-7-9-16(13(3)11-14)20-27(24,25)15-8-10-18-17(12-15)21(4)19(23)26-18/h7-12,20H,5-6H2,1-4H3.
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
N-[4-(diethylamino)-2-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide has a molecular weight of 389.48 g/mol, XLogP of 3.09, 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]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 146025113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).