5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide

C13H23N3O2S — CID 106328139

IUPAC5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
SMILESCCC(C)(CC)Nc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H23N3O2S/c1-5-13(4,6-2)16-11-7-10(14)8-12(9(11)3)19(15,17)18/h7-8,16H,5-6,14H2,1-4H3,(H2,15,17,18)
InChIKeyUXPYHEOLYOCQBX-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.22
Rot. Bonds5

About 5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide

5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide (PubChem CID 106328139) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
PubChem CID106328139
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
SMILESCCC(C)(CC)Nc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H23N3O2S/c1-5-13(4,6-2)16-11-7-10(14)8-12(9(11)3)19(15,17)18/h7-8,16H,5-6,14H2,1-4H3,(H2,15,17,18)
InChIKeyUXPYHEOLYOCQBX-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide
CID 103460220
5-amino-3-(2-ethylanilino)-2-methylbenzenesulfonamide
CID 79899523
5-amino-3-(4-ethylanilino)-2-methylbenzenesulfonamide
CID 79899521
5-amino-2-methyl-3-(2-methylsulfonylethylamino)benzenesulfonamide
CID 79896211
5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide
CID 79897192
5-amino-3-(2-hydroxypropylamino)-2-methylbenzenesulfonamide
CID 79896644
4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 114174106
5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide
CID 106284357
5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide
CID 79897340
5-amino-3-(4-fluoroanilino)-2-methylbenzenesulfonamide
CID 79896123
5-amino-3-(2,5-dimethylanilino)-2-methylbenzenesulfonamide
CID 79899513
5-amino-3-(3,4-dimethylanilino)-2-methylbenzenesulfonamide
CID 79899530

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide?
The IUPAC name of 5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide (CID 106328139) is 5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide?
The canonical SMILES for 5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide is CCC(C)(CC)Nc1cc(N)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide?
The InChIKey is UXPYHEOLYOCQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-5-13(4,6-2)16-11-7-10(14)8-12(9(11)3)19(15,17)18/h7-8,16H,5-6,14H2,1-4H3,(H2,15,17,18).
What are the key properties of 5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide?
5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide has a molecular weight of 285.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide is sourced from PubChem (CID 106328139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).