4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide

C18H16N4O4S — CID 34304039

IUPAC4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
SMILESCc1nc2cc(NC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)ccc2o1
InChIInChI=1S/C18H16N4O4S/c1-12-21-16-11-14(5-8-17(16)26-12)22-18(23)13-3-6-15(7-4-13)27(24,25)20-10-2-9-19/h3-8,11,20H,2,10H2,1H3,(H,22,23)
InChIKeyWMVYLPWKVJHXGK-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.58
Rot. Bonds6

About 4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide

4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide (PubChem CID 34304039) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide.

Molecular Properties

Compound Name4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
PubChem CID34304039
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
SMILESCc1nc2cc(NC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)ccc2o1
InChIInChI=1S/C18H16N4O4S/c1-12-21-16-11-14(5-8-17(16)26-12)22-18(23)13-3-6-15(7-4-13)27(24,25)20-10-2-9-19/h3-8,11,20H,2,10H2,1H3,(H,22,23)
InChIKeyWMVYLPWKVJHXGK-UHFFFAOYSA-N
XLogP2.58
TPSA125.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-1,3-benzoxazol-5-yl)-4-(prop-2-enylsulfamoyl)benzamide
CID 37040634
N-(2-methyl-1,3-benzoxazol-5-yl)-4-(propan-2-ylsulfamoyl)benzamide
CID 34303904
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 26715751
4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 34298929
3-(cyclopropylmethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 37021657
N-(2-methyl-1,3-benzoxazol-5-yl)-3-(prop-2-enylsulfamoyl)benzamide
CID 26698278
4-(2-cyanoethylsulfamoyl)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzamide
CID 55729597
4-acetyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzenesulfonamide
CID 9240650
N-(2-methyl-1,3-benzoxazol-5-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 26698015
4-(acetamidomethyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 34304149
3-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 34304049
4-(2-cyanoethylsulfamoyl)-N-(2-hydroxy-4-methylphenyl)benzamide
CID 46529163

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
The IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide (CID 34304039) is 4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide.
What is the SMILES notation for 4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
The canonical SMILES for 4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide is Cc1nc2cc(NC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)ccc2o1.
What is the InChIKey of 4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
The InChIKey is WMVYLPWKVJHXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-12-21-16-11-14(5-8-17(16)26-12)22-18(23)13-3-6-15(7-4-13)27(24,25)20-10-2-9-19/h3-8,11,20H,2,10H2,1H3,(H,22,23).
What are the key properties of 4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide?
4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide has a molecular weight of 384.42 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide is sourced from PubChem (CID 34304039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).