5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide

C13H23N3O2S — CID 103460220

IUPAC5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide
SMILESCCC(C)(C)CNc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H23N3O2S/c1-5-13(3,4)8-16-11-6-10(14)7-12(9(11)2)19(15,17)18/h6-7,16H,5,8,14H2,1-4H3,(H2,15,17,18)
InChIKeyPVWKPGDAXKWAQQ-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.07
Rot. Bonds5

About 5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide

5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide (PubChem CID 103460220) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide
PubChem CID103460220
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide
SMILESCCC(C)(C)CNc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H23N3O2S/c1-5-13(3,4)8-16-11-6-10(14)7-12(9(11)2)19(15,17)18/h6-7,16H,5,8,14H2,1-4H3,(H2,15,17,18)
InChIKeyPVWKPGDAXKWAQQ-UHFFFAOYSA-N
XLogP2.07
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 106328139
5-amino-2-methyl-3-(2-methylsulfonylethylamino)benzenesulfonamide
CID 79896211
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-ethoxypropylamino)-2-methylbenzenesulfonamide
CID 79897340
5-amino-3-(3-methoxypropylamino)-2-methylbenzenesulfonamide
CID 79896730
5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide
CID 79897192
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-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenesulfonamide
CID 106369789
5-amino-3-(2-ethylanilino)-2-methylbenzenesulfonamide
CID 79899523
5-amino-3-(4-ethylanilino)-2-methylbenzenesulfonamide
CID 79899521

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide (CID 103460220) is 5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide is CCC(C)(C)CNc1cc(N)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide?
The InChIKey is PVWKPGDAXKWAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-5-13(3,4)8-16-11-6-10(14)7-12(9(11)2)19(15,17)18/h6-7,16H,5,8,14H2,1-4H3,(H2,15,17,18).
What are the key properties of 5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide?
5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide has a molecular weight of 285.41 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide is sourced from PubChem (CID 103460220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).