3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide

C12H20N2O2S — CID 54950145

IUPAC3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C12H20N2O2S/c1-4-9(2)10(3)14-17(15,16)12-7-5-6-11(13)8-12/h5-10,14H,4,13H2,1-3H3
InChIKeyJLXWLNNDCAOKCW-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.98
Rot. Bonds5

About 3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide

3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide (PubChem CID 54950145) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide
PubChem CID54950145
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C12H20N2O2S/c1-4-9(2)10(3)14-17(15,16)12-7-5-6-11(13)8-12/h5-10,14H,4,13H2,1-3H3
InChIKeyJLXWLNNDCAOKCW-UHFFFAOYSA-N
XLogP1.98
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958246
3-amino-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868507
3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61466672
3-amino-N-(1-cyclopropylbutan-2-yl)benzenesulfonamide
CID 63995414
3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61466225
3-amino-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 30079896
5-amino-2-bromo-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 65206923
5-amino-2-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 54949598
3-amino-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 61242032
2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
CID 61395216
4-hydroxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 54955559
4-chloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 87610028

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide (CID 54950145) is 3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide is CCC(C)C(C)NS(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is JLXWLNNDCAOKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-9(2)10(3)14-17(15,16)12-7-5-6-11(13)8-12/h5-10,14H,4,13H2,1-3H3.
What are the key properties of 3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide?
3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 256.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 54950145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).