2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide

C9H15N3O2S2 — CID 112674920

IUPAC2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide
SMILESCSCCNc1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C9H15N3O2S2/c1-15-6-5-12-7-3-2-4-8(9(7)10)16(11,13)14/h2-4,12H,5-6,10H2,1H3,(H2,11,13,14)
InChIKeyOEJPEWDOKZXSKQ-UHFFFAOYSA-N
MW261.37 g/mol
LogP0.69
Rot. Bonds5

About 2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide

2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide (PubChem CID 112674920) has the molecular formula C9H15N3O2S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide
PubChem CID112674920
Molecular FormulaC9H15N3O2S2
Molecular Weight261.37 g/mol
Exact Mass261.06
IUPAC Name2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide
SMILESCSCCNc1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C9H15N3O2S2/c1-15-6-5-12-7-3-2-4-8(9(7)10)16(11,13)14/h2-4,12H,5-6,10H2,1H3,(H2,11,13,14)
InChIKeyOEJPEWDOKZXSKQ-UHFFFAOYSA-N
XLogP0.69
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-methylsulfanylpropylamino)benzenesulfonamide
CID 112674921
2-amino-3-(3-methoxypropylamino)benzenesulfonamide
CID 112674652
2-amino-3-[3-[methyl(propan-2-yl)amino]propylamino]benzenesulfonamide
CID 106036483
2-amino-3-[(3-methyl-2-propan-2-ylbutyl)amino]benzenesulfonamide
CID 102903616
2-amino-3-(2,3-dimethylbutylamino)benzenesulfonamide
CID 112674946
2-amino-3-(tert-butylamino)benzenesulfonamide
CID 112674632
2-(2-amino-3-sulfamoylanilino)-N-methylacetamide
CID 112674675
2-amino-3-[[2-(dimethylamino)-2-methylpropyl]amino]benzenesulfonamide
CID 112674811
2-amino-3-[(2-ethylphenyl)methylamino]benzenesulfonamide
CID 115992788
2-amino-3-[2-[cyclopentyl(methyl)amino]ethylamino]benzenesulfonamide
CID 115992729
2-amino-3-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenesulfonamide
CID 115992668
2-amino-3-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonamide
CID 112674960

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide?
The IUPAC name of 2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide (CID 112674920) is 2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide.
What is the SMILES notation for 2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide?
The canonical SMILES for 2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide is CSCCNc1cccc(S(N)(=O)=O)c1N.
What is the InChIKey of 2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide?
The InChIKey is OEJPEWDOKZXSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S2/c1-15-6-5-12-7-3-2-4-8(9(7)10)16(11,13)14/h2-4,12H,5-6,10H2,1H3,(H2,11,13,14).
What are the key properties of 2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide?
2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide has a molecular weight of 261.37 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide is sourced from PubChem (CID 112674920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).