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

C14H20N2O3S2 — CID 63963333

IUPAC5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCOc1ccc(C#CCN)cc1S(=O)(=O)NCCCSC
InChIInChI=1S/C14H20N2O3S2/c1-19-13-7-6-12(5-3-8-15)11-14(13)21(17,18)16-9-4-10-20-2/h6-7,11,16H,4,8-10,15H2,1-2H3
InChIKeyAMCMSXGBDANOOY-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.04
Rot. Bonds7

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

5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 63963333) 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-(3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID63963333
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCOc1ccc(C#CCN)cc1S(=O)(=O)NCCCSC
InChIInChI=1S/C14H20N2O3S2/c1-19-13-7-6-12(5-3-8-15)11-14(13)21(17,18)16-9-4-10-20-2/h6-7,11,16H,4,8-10,15H2,1-2H3
InChIKeyAMCMSXGBDANOOY-UHFFFAOYSA-N
XLogP1.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.04
H-Bond Donors ≤ 52
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

4-(3-aminoprop-1-ynyl)-2-chloro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63962911
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 54926911
5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63960993
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986958
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 60846325
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 60824267
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 116529124
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 116529485
methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate
CID 61299363
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913935
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62903779
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114913949

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide (CID 63963333) is 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide is COc1ccc(C#CCN)cc1S(=O)(=O)NCCCSC.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is AMCMSXGBDANOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-19-13-7-6-12(5-3-8-15)11-14(13)21(17,18)16-9-4-10-20-2/h6-7,11,16H,4,8-10,15H2,1-2H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide?
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 328.46 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 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-(3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 63963333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).