3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide

C15H23N3O2S — CID 63701055

IUPAC3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
SMILESCN(C)CCCN(C)S(=O)(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C15H23N3O2S/c1-17(2)11-6-12-18(3)21(19,20)15-9-4-7-14(13-15)8-5-10-16/h4,7,9,13H,6,10-12,16H2,1-3H3
InChIKeyOWAAHVZWQLVPMF-UHFFFAOYSA-N
MW309.44 g/mol
LogP0.57
Rot. Bonds6

About 3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide

3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide (PubChem CID 63701055) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
PubChem CID63701055
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
SMILESCN(C)CCCN(C)S(=O)(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C15H23N3O2S/c1-17(2)11-6-12-18(3)21(19,20)15-9-4-7-14(13-15)8-5-10-16/h4,7,9,13H,6,10-12,16H2,1-3H3
InChIKeyOWAAHVZWQLVPMF-UHFFFAOYSA-N
XLogP0.57
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
CID 81062012
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 63700705
3-(3-aminoprop-1-ynyl)-N-ethyl-N-propylbenzenesulfonamide
CID 54926868
3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride
CID 114958336
3-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61447399
3-(3-aminoprop-1-ynyl)-N-butyl-N-cyclopropylbenzenesulfonamide
CID 61444206
N-(2-aminoethyl)-3-cyano-N-methylbenzenesulfonamide
CID 62685886
3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 63694828
4-(aminomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 55225592
4-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzenesulfonamide
CID 107652771
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986921
3-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 102868308

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide (CID 63701055) is 3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide is CN(C)CCCN(C)S(=O)(=O)c1cccc(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide?
The InChIKey is OWAAHVZWQLVPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-17(2)11-6-12-18(3)21(19,20)15-9-4-7-14(13-15)8-5-10-16/h4,7,9,13H,6,10-12,16H2,1-3H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide?
3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 63701055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).