4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide

C21H21N3O3S — CID 48532822

IUPAC4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide
SMILESC#CCN(Cc1ccc(C)cc1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C21H21N3O3S/c1-3-15-24(16-18-7-5-17(2)6-8-18)21(25)19-9-11-20(12-10-19)28(26,27)23-14-4-13-22/h1,5-12,23H,4,14-16H2,2H3
InChIKeyBJHBWYZNNRVJQH-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.46
Rot. Bonds8

About 4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide

4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide (PubChem CID 48532822) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide
PubChem CID48532822
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide
SMILESC#CCN(Cc1ccc(C)cc1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C21H21N3O3S/c1-3-15-24(16-18-7-5-17(2)6-8-18)21(25)19-9-11-20(12-10-19)28(26,27)23-14-4-13-22/h1,5-12,23H,4,14-16H2,2H3
InChIKeyBJHBWYZNNRVJQH-UHFFFAOYSA-N
XLogP2.46
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide
CID 32758145
4-(2-cyanoethylsulfamoyl)-N-ethylbenzamide
CID 47112556
4-(diethylaminomethyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 38010084
4-(2-cyanoethylsulfamoyl)-N-(2-hydroxy-4-methylphenyl)benzamide
CID 46529163
N-[(4-chlorophenyl)methyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 32684648
N-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide
CID 60575386
N-[(4-methylphenyl)methyl]-N-prop-2-ynyl-3-(trifluoromethyl)benzamide
CID 52763877
N-benzyl-N-propyl-4-(prop-2-ynylsulfamoyl)benzamide
CID 31741575
N-(furan-2-ylmethyl)-4-(furan-2-ylmethylsulfamoyl)-N-prop-2-ynylbenzamide
CID 47083523
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide
CID 100943896
N,N-dibenzyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 1252923
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 32843044

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide?
The IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide (CID 48532822) is 4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide is C#CCN(Cc1ccc(C)cc1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1.
What is the InChIKey of 4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide?
The InChIKey is BJHBWYZNNRVJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-3-15-24(16-18-7-5-17(2)6-8-18)21(25)19-9-11-20(12-10-19)28(26,27)23-14-4-13-22/h1,5-12,23H,4,14-16H2,2H3.
What are the key properties of 4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide?
4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide has a molecular weight of 395.48 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 48532822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).