N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide

C16H20N4O3S — CID 136575063

IUPACN-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide
SMILESC#CC(C)NS(=O)(=O)c1ccc(C#N)cc1NCCCNC(C)=O
InChIInChI=1S/C16H20N4O3S/c1-4-12(2)20-24(22,23)16-7-6-14(11-17)10-15(16)19-9-5-8-18-13(3)21/h1,6-7,10,12,19-20H,5,8-9H2,2-3H3,(H,18,21)
InChIKeyIAXFTGYJJFWOIA-UHFFFAOYSA-N
MW348.43 g/mol
LogP0.80
Rot. Bonds8

About N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide

N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide (PubChem CID 136575063) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide
PubChem CID136575063
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide
SMILESC#CC(C)NS(=O)(=O)c1ccc(C#N)cc1NCCCNC(C)=O
InChIInChI=1S/C16H20N4O3S/c1-4-12(2)20-24(22,23)16-7-6-14(11-17)10-15(16)19-9-5-8-18-13(3)21/h1,6-7,10,12,19-20H,5,8-9H2,2-3H3,(H,18,21)
InChIKeyIAXFTGYJJFWOIA-UHFFFAOYSA-N
XLogP0.80
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide
CID 114419165
4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide
CID 99808339
N-but-3-yn-2-yl-4-cyano-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 136575072
N-[2-(4-cyanoanilino)ethyl]acetamide
CID 43401184
4-cyano-N-cyclopentyl-2-(3-methoxypropylamino)benzenesulfonamide
CID 136575021
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide
CID 106442039
4-cyano-N-[(1-ethylcyclopropyl)methyl]-2-(3-hydroxypropylamino)benzenesulfonamide
CID 136575090
4-cyano-N-(2-ethoxyethyl)-2-(3-methoxypropylamino)benzenesulfonamide
CID 136575017
4-methyl-3-(3-methylsulfonylpropylamino)benzonitrile
CID 55158892
2-(2-amino-5-cyanoanilino)ethylurea
CID 104712227
2-chloro-4-cyano-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 103989875

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide?
The IUPAC name of N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide (CID 136575063) is N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide.
What is the SMILES notation for N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide?
The canonical SMILES for N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide is C#CC(C)NS(=O)(=O)c1ccc(C#N)cc1NCCCNC(C)=O.
What is the InChIKey of N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide?
The InChIKey is IAXFTGYJJFWOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-4-12(2)20-24(22,23)16-7-6-14(11-17)10-15(16)19-9-5-8-18-13(3)21/h1,6-7,10,12,19-20H,5,8-9H2,2-3H3,(H,18,21).
What are the key properties of N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide?
N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide has a molecular weight of 348.43 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(but-3-yn-2-ylsulfamoyl)-5-cyanoanilino]propyl]acetamide is sourced from PubChem (CID 136575063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).