5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide

C13H18N2O2S2 — CID 106425673

IUPAC5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
SMILESC#CCSCCNS(=O)(=O)c1cc(N)ccc1CC
InChIInChI=1S/C13H18N2O2S2/c1-3-8-18-9-7-15-19(16,17)13-10-12(14)6-5-11(13)4-2/h1,5-6,10,15H,4,7-9,14H2,2H3
InChIKeyVZYCXZOGHRSXQJ-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.48
Rot. Bonds7

About 5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide

5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide (PubChem CID 106425673) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
PubChem CID106425673
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
SMILESC#CCSCCNS(=O)(=O)c1cc(N)ccc1CC
InChIInChI=1S/C13H18N2O2S2/c1-3-8-18-9-7-15-19(16,17)13-10-12(14)6-5-11(13)4-2/h1,5-6,10,15H,4,7-9,14H2,2H3
InChIKeyVZYCXZOGHRSXQJ-UHFFFAOYSA-N
XLogP1.48
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[2-(diethylamino)ethyl]-2-ethylbenzenesulfonamide
CID 43255855
4-amino-N-(2-prop-2-ynylsulfanylethyl)naphthalene-1-sulfonamide
CID 106430208
5-[(5-amino-2-ethylphenyl)sulfonylamino]pentanamide
CID 106233687
2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 113240049
5-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-2-ethylbenzenesulfonamide
CID 106035162
2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 106427308
5-amino-N-(2,2-difluoroethyl)-2-ethylbenzenesulfonamide
CID 113303506
5-amino-2-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114615046
5-amino-2-ethyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 114154840
N-propyl-4-(2-prop-2-ynylsulfanylethylamino)benzenesulfonamide
CID 106430482
3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426922
2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 103989505

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide (CID 106425673) is 5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide is C#CCSCCNS(=O)(=O)c1cc(N)ccc1CC.
What is the InChIKey of 5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
The InChIKey is VZYCXZOGHRSXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-3-8-18-9-7-15-19(16,17)13-10-12(14)6-5-11(13)4-2/h1,5-6,10,15H,4,7-9,14H2,2H3.
What are the key properties of 5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide has a molecular weight of 298.43 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 106425673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).