3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide

C12H21N3O2S — CID 61429947

IUPAC3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide
SMILESCC(C)CCN(C)c1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C12H21N3O2S/c1-9(2)6-7-15(3)12-5-4-10(8-11(12)13)18(14,16)17/h4-5,8-9H,6-7,13H2,1-3H3,(H2,14,16,17)
InChIKeyHKQPROCVWMCKCY-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.40
Rot. Bonds5

About 3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide

3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide (PubChem CID 61429947) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide
PubChem CID61429947
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide
SMILESCC(C)CCN(C)c1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C12H21N3O2S/c1-9(2)6-7-15(3)12-5-4-10(8-11(12)13)18(14,16)17/h4-5,8-9H,6-7,13H2,1-3H3,(H2,14,16,17)
InChIKeyHKQPROCVWMCKCY-UHFFFAOYSA-N
XLogP1.40
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-N-methyl-4-sulfamoylanilino)-N,2-dimethylpropanamide
CID 106914323
4-amino-N-methyl-3-[methyl(3-methylbutyl)amino]benzenesulfonamide
CID 82899686
3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide
CID 54993716
3-amino-4-[cyclopropyl(methyl)amino]benzenesulfonamide
CID 43264692
3-amino-4-[cyclohexylmethyl(methyl)amino]benzenesulfonamide
CID 61444804
1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43382637
3-amino-4-(N-methylanilino)benzenesulfonamide;propane
CID 144610169
1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
CID 43447947
1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 78973880
3-amino-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenesulfonamide
CID 79472414
3-amino-4-[cyclopropylmethyl(propyl)amino]benzenesulfonamide
CID 43588041
1-N-methyl-1-N-(2-methylsulfanylethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 112656763

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide?
The IUPAC name of 3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide (CID 61429947) is 3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide is CC(C)CCN(C)c1ccc(S(N)(=O)=O)cc1N.
What is the InChIKey of 3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide?
The InChIKey is HKQPROCVWMCKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-9(2)6-7-15(3)12-5-4-10(8-11(12)13)18(14,16)17/h4-5,8-9H,6-7,13H2,1-3H3,(H2,14,16,17).
What are the key properties of 3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide?
3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide has a molecular weight of 271.39 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide is sourced from PubChem (CID 61429947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).