3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide

C12H16N2O3S — CID 60845694

IUPAC3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1C#CCN
InChIInChI=1S/C12H16N2O3S/c1-14(2)18(15,16)11-6-7-12(17-3)10(9-11)5-4-8-13/h6-7,9H,8,13H2,1-3H3
InChIKeyBQWFKIVQAOWZAB-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.26
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide

3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide (PubChem CID 60845694) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide
PubChem CID60845694
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1C#CCN
InChIInChI=1S/C12H16N2O3S/c1-14(2)18(15,16)11-6-7-12(17-3)10(9-11)5-4-8-13/h6-7,9H,8,13H2,1-3H3
InChIKeyBQWFKIVQAOWZAB-UHFFFAOYSA-N
XLogP0.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.26
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-tert-butyl-4-methoxybenzenesulfonamide
CID 60844092
N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60961983
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 60844281
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzenesulfonamide
CID 60844074
3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide
CID 83023217
2-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetic acid
CID 16770686
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60823493
3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide
CID 61034469
3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzamide
CID 54910570
N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 63009502
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide
CID 63699329
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428154

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide (CID 60845694) is 3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is BQWFKIVQAOWZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-14(2)18(15,16)11-6-7-12(17-3)10(9-11)5-4-8-13/h6-7,9H,8,13H2,1-3H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide?
3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 0.26, 3 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)-4-methoxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 60845694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).