5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

C14H20N2O3S2 — CID 115986958

IUPAC5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCOc1ccc(C#CCN)cc1S(=O)(=O)N(C)CCSC
InChIInChI=1S/C14H20N2O3S2/c1-16(9-10-20-3)21(17,18)14-11-12(5-4-8-15)6-7-13(14)19-2/h6-7,11H,8-10,15H2,1-3H3
InChIKeyVOWGIEPGMVKOQY-UHFFFAOYSA-N
MW328.46 g/mol
LogP0.99
Rot. Bonds6

About 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (PubChem CID 115986958) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
PubChem CID115986958
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCOc1ccc(C#CCN)cc1S(=O)(=O)N(C)CCSC
InChIInChI=1S/C14H20N2O3S2/c1-16(9-10-20-3)21(17,18)14-11-12(5-4-8-15)6-7-13(14)19-2/h6-7,11H,8-10,15H2,1-3H3
InChIKeyVOWGIEPGMVKOQY-UHFFFAOYSA-N
XLogP0.99
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63963333
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 54926911
2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986925
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667033
N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 60844937
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986971
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62903779
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913935
3-(3-aminoprop-1-ynyl)-4-methoxy-N,N-dimethylbenzenesulfonamide
CID 60845694
3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60802193
3-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60799775
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986921

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (CID 115986958) is 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is COc1ccc(C#CCN)cc1S(=O)(=O)N(C)CCSC.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The InChIKey is VOWGIEPGMVKOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-16(9-10-20-3)21(17,18)14-11-12(5-4-8-15)6-7-13(14)19-2/h6-7,11H,8-10,15H2,1-3H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide has a molecular weight of 328.46 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 115986958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).