5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide

C13H17N3O2S2 — CID 106425405

IUPAC5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide
SMILESC=CCSCCNS(=O)(=O)c1c[nH]c2ccc(N)cc12
InChIInChI=1S/C13H17N3O2S2/c1-2-6-19-7-5-16-20(17,18)13-9-15-12-4-3-10(14)8-11(12)13/h2-4,8-9,15-16H,1,5-7,14H2
InChIKeyZGXCYJLQCSSUMQ-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.95
Rot. Bonds7

About 5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide

5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide (PubChem CID 106425405) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide
PubChem CID106425405
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide
SMILESC=CCSCCNS(=O)(=O)c1c[nH]c2ccc(N)cc12
InChIInChI=1S/C13H17N3O2S2/c1-2-6-19-7-5-16-20(17,18)13-9-15-12-4-3-10(14)8-11(12)13/h2-4,8-9,15-16H,1,5-7,14H2
InChIKeyZGXCYJLQCSSUMQ-UHFFFAOYSA-N
XLogP1.95
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.95
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-(3-hydroxypropyl)-1H-indole-3-sulfonamide
CID 64853230
5-[(5-amino-1H-indol-3-yl)sulfonylamino]pentanamide
CID 106233539
5-amino-N-(2-ethoxyethyl)-1H-indole-3-sulfonamide
CID 64852259
5-amino-N-(2-hydroxy-2-methylpropyl)-1H-indole-3-sulfonamide
CID 65103687
2-[(5-amino-1H-indol-3-yl)sulfonylamino]-N-methylacetamide
CID 64851480
5-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1H-indole-3-sulfonamide
CID 106242702
2-[(5-amino-1H-indol-3-yl)sulfonylamino]-N-propylacetamide
CID 64850893
2-amino-4,5-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106425500
2-[(5-amino-1H-indol-3-yl)sulfonylamino]-N-cyclopropylacetamide
CID 64850895
4-amino-2,6-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106425511
5-amino-N-[(5-chlorothiophen-2-yl)methyl]-1H-indole-3-sulfonamide
CID 64852859
3-amino-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106425421

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide?
The IUPAC name of 5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide (CID 106425405) is 5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide.
What is the SMILES notation for 5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide?
The canonical SMILES for 5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide is C=CCSCCNS(=O)(=O)c1c[nH]c2ccc(N)cc12.
What is the InChIKey of 5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide?
The InChIKey is ZGXCYJLQCSSUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-2-6-19-7-5-16-20(17,18)13-9-15-12-4-3-10(14)8-11(12)13/h2-4,8-9,15-16H,1,5-7,14H2.
What are the key properties of 5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide?
5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide has a molecular weight of 311.43 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-prop-2-enylsulfanylethyl)-1H-indole-3-sulfonamide is sourced from PubChem (CID 106425405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).