3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C18H18Cl2N2O4S — CID 19259716

IUPAC3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N2O4S/c1-3-21(4-2)27(24,25)14-7-8-16-17(10-14)26-18(23)22(16)11-12-5-6-13(19)9-15(12)20/h5-10H,3-4,11H2,1-2H3
InChIKeyVXIOIZXIRLTDBH-UHFFFAOYSA-N
MW429.33 g/mol
LogP3.98
Rot. Bonds6

About 3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide

3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 19259716) has the molecular formula C18H18Cl2N2O4S and a molecular weight of 429.33 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID19259716
Molecular FormulaC18H18Cl2N2O4S
Molecular Weight429.33 g/mol
Exact Mass428.04
IUPAC Name3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N2O4S/c1-3-21(4-2)27(24,25)14-7-8-16-17(10-14)26-18(23)22(16)11-12-5-6-13(19)9-15(12)20/h5-10H,3-4,11H2,1-2H3
InChIKeyVXIOIZXIRLTDBH-UHFFFAOYSA-N
XLogP3.98
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[4-(diethylsulfamoyl)phenyl]propanamide
CID 17308490
3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 39969093
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]propanamide
CID 16565987
3-[(3,4-dichlorophenyl)methyl]-6-methylsulfonyl-1,3-benzoxazol-2-one
CID 10981550
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 19259699
3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 19259853
2-[6-(diethylsulfamoyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 19260066
3-[(4-chloro-2-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
CID 114862472
1-[(2,4-dichlorophenyl)methyl]-3-[[4-(diethylsulfamoyl)phenyl]methyl]urea
CID 55473112
N-benzyl-N-ethyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 6622150
1-[(2,4-dichlorophenyl)methyl]-N-[4-(diethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 38096708
3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
CID 79787910

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 19259716) is 3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)oc(=O)n2Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is VXIOIZXIRLTDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4S/c1-3-21(4-2)27(24,25)14-7-8-16-17(10-14)26-18(23)22(16)11-12-5-6-13(19)9-15(12)20/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 429.33 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]-N,N-diethyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 19259716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).