2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide

C12H20N2O3S — CID 112675093

IUPAC2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide
SMILESCC(C)CC(C)Oc1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C12H20N2O3S/c1-8(2)7-9(3)17-10-5-4-6-11(12(10)13)18(14,15)16/h4-6,8-9H,7,13H2,1-3H3,(H2,14,15,16)
InChIKeyCCJKOEIGHHBJKK-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.73
Rot. Bonds5

About 2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide

2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide (PubChem CID 112675093) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide
PubChem CID112675093
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide
SMILESCC(C)CC(C)Oc1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C12H20N2O3S/c1-8(2)7-9(3)17-10-5-4-6-11(12(10)13)18(14,15)16/h4-6,8-9H,7,13H2,1-3H3,(H2,14,15,16)
InChIKeyCCJKOEIGHHBJKK-UHFFFAOYSA-N
XLogP1.73
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.73
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

methyl 2-(2-amino-3-sulfamoylanilino)-4-methylpentanoate
CID 115992567
2-amino-3-propan-2-ylbenzenesulfonamide
CID 67063379
2-amino-3-[2-(diethylamino)ethoxy]benzenesulfonamide
CID 112675117
2-amino-3-(2-fluoro-3-methylphenoxy)benzenesulfonamide
CID 107655417
2-amino-3-(3-methylbutylsulfanyl)benzenesulfonamide
CID 107748208
2-amino-3-methylsulfanylbenzenesulfonamide
CID 112675184
2-amino-3-(3,5-dimethylcyclohexyl)oxybenzenesulfonamide
CID 115993070
2-amino-3-ethylsulfanylbenzenesulfonamide
CID 112675163
2-[(2R,4R)-4-(2-aminophenoxy)pentan-2-yl]oxyaniline
CID 58649295
2-amino-3-(2,3-dimethylbutylamino)benzenesulfonamide
CID 112674946
2-amino-3-[(3-methyl-2-propan-2-ylbutyl)amino]benzenesulfonamide
CID 102903616
2-amino-3-(2-ethylcyclohexyl)oxybenzenesulfonamide
CID 115992999

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide?
The IUPAC name of 2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide (CID 112675093) is 2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide.
What is the SMILES notation for 2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide?
The canonical SMILES for 2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide is CC(C)CC(C)Oc1cccc(S(N)(=O)=O)c1N.
What is the InChIKey of 2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide?
The InChIKey is CCJKOEIGHHBJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-8(2)7-9(3)17-10-5-4-6-11(12(10)13)18(14,15)16/h4-6,8-9H,7,13H2,1-3H3,(H2,14,15,16).
What are the key properties of 2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide?
2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methylpentan-2-yloxy)benzenesulfonamide is sourced from PubChem (CID 112675093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).