5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide

C12H21N3O3S — CID 79897340

IUPAC5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide
SMILESCCOCCCNc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C12H21N3O3S/c1-3-18-6-4-5-15-11-7-10(13)8-12(9(11)2)19(14,16)17/h7-8,15H,3-6,13H2,1-2H3,(H2,14,16,17)
InChIKeyBZYZUZHJICODIL-UHFFFAOYSA-N
MW287.39 g/mol
LogP1.06
Rot. Bonds7

About 5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide

5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide (PubChem CID 79897340) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is 5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide
PubChem CID79897340
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide
SMILESCCOCCCNc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C12H21N3O3S/c1-3-18-6-4-5-15-11-7-10(13)8-12(9(11)2)19(14,16)17/h7-8,15H,3-6,13H2,1-2H3,(H2,14,16,17)
InChIKeyBZYZUZHJICODIL-UHFFFAOYSA-N
XLogP1.06
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.06
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

5-amino-3-(3-methoxypropylamino)-2-methylbenzenesulfonamide
CID 79896730
5-amino-2-methyl-3-(2-methylsulfonylethylamino)benzenesulfonamide
CID 79896211
5-amino-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide
CID 106394421
5-amino-N-(3-ethoxypropyl)-2,3-dimethylbenzenesulfonamide
CID 28519081
5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide
CID 103460220
3-(5-amino-2-methyl-3-sulfamoylanilino)-N-methylpropanamide
CID 79896218
3-(5-amino-2-methyl-3-sulfamoylanilino)-N-propylpropanamide
CID 79900685
5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 106328139
5-amino-3-(2-hydroxypropylamino)-2-methylbenzenesulfonamide
CID 79896644
5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide
CID 106284357
5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide
CID 79897192
4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine
CID 66110295

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide (CID 79897340) is 5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide is CCOCCCNc1cc(N)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide?
The InChIKey is BZYZUZHJICODIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-3-18-6-4-5-15-11-7-10(13)8-12(9(11)2)19(14,16)17/h7-8,15H,3-6,13H2,1-2H3,(H2,14,16,17).
What are the key properties of 5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide?
5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide has a molecular weight of 287.39 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide is sourced from PubChem (CID 79897340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).