N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide

C20H22N4O6S — CID 26850250

IUPACN,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCCn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C20H22N4O6S/c1-23(2)31(28,29)15-8-5-7-14(13-15)19(26)22-21-18(25)11-6-12-24-16-9-3-4-10-17(16)30-20(24)27/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyJDLSHBMIWJRGEU-UHFFFAOYSA-N
MW446.49 g/mol
LogP1.09
Rot. Bonds7

About N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide

N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide (PubChem CID 26850250) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide
PubChem CID26850250
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC NameN,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCCn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C20H22N4O6S/c1-23(2)31(28,29)15-8-5-7-14(13-15)19(26)22-21-18(25)11-6-12-24-16-9-3-4-10-17(16)30-20(24)27/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyJDLSHBMIWJRGEU-UHFFFAOYSA-N
XLogP1.09
TPSA130.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylsulfamoyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 16582070
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26011320
N-(3-acetylphenyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 4822292
N'-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]thiophene-2-carbohydrazide
CID 4789093
4-ethyl-N'-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]benzohydrazide
CID 134049177
N'-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)-N'-phenylbutanehydrazide
CID 18121118
N,N-diethyl-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
CID 31290190
3-chloro-N'-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]benzohydrazide
CID 7809144
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(propanoylamino)phenyl]butanamide
CID 46578619
N-[[4-(methylsulfamoyl)phenyl]methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46454589
N'-(2-naphthalen-2-yloxypropanoyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
CID 43003636
4-hydroxy-N'-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1-phenylpyrazole-3-carbohydrazide
CID 46657656

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide (CID 26850250) is N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)CCCn2c(=O)oc3ccccc32)c1.
What is the InChIKey of N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide?
The InChIKey is JDLSHBMIWJRGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-23(2)31(28,29)15-8-5-7-14(13-15)19(26)22-21-18(25)11-6-12-24-16-9-3-4-10-17(16)30-20(24)27/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide?
N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide has a molecular weight of 446.49 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 26850250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).