N-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C21H21Cl2N3O4S — CID 3384890

IUPACN-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H21Cl2N3O4S/c1-12-17(19(25-30-12)18-15(22)6-5-7-16(18)23)20(27)24-13-8-10-14(11-9-13)31(28,29)26-21(2,3)4/h5-11,26H,1-4H3,(H,24,27)
InChIKeyQVSFQSFQMAPXIK-UHFFFAOYSA-N
MW482.39 g/mol
LogP5.29
Rot. Bonds5

About N-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 3384890) has the molecular formula C21H21Cl2N3O4S and a molecular weight of 482.39 g/mol. Its IUPAC name is N-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID3384890
Molecular FormulaC21H21Cl2N3O4S
Molecular Weight482.39 g/mol
Exact Mass481.06
IUPAC NameN-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H21Cl2N3O4S/c1-12-17(19(25-30-12)18-15(22)6-5-7-16(18)23)20(27)24-13-8-10-14(11-9-13)31(28,29)26-21(2,3)4/h5-11,26H,1-4H3,(H,24,27)
InChIKeyQVSFQSFQMAPXIK-UHFFFAOYSA-N
XLogP5.29
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,6-dichlorophenyl)-5-methyl-N-[4-(phenylcarbamoylamino)phenyl]-1,2-oxazole-4-carboxamide
CID 31825313
3-(2,6-dichlorophenyl)-N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1008270
N-(4-acetylphenyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1118276
3-(2,6-dichlorophenyl)-5-methyl-N-(4-methylsulfanylphenyl)-1,2-oxazole-4-carboxamide
CID 39644444
3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide
CID 17147423
3-(2,6-dichlorophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 46586101
N-(3-chloro-4-methoxyphenyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 55572102
3-(2,6-dichlorophenyl)-N-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 177376733
3-(2-chlorophenyl)-5-methyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-1,2-oxazole-4-carboxamide
CID 19176544
3-(2-chloro-6-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 34546564
1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea
CID 2798113
N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3319119

Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 3384890) is N-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is QVSFQSFQMAPXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O4S/c1-12-17(19(25-30-12)18-15(22)6-5-7-16(18)23)20(27)24-13-8-10-14(11-9-13)31(28,29)26-21(2,3)4/h5-11,26H,1-4H3,(H,24,27).
What are the key properties of N-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 482.39 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylsulfamoyl)phenyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3384890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).