4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide

C12H18N2O2S — CID 113480780

IUPAC4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide
SMILESC=CC(C)NS(=O)(=O)c1c(C)cc(N)cc1C
InChIInChI=1S/C12H18N2O2S/c1-5-10(4)14-17(15,16)12-8(2)6-11(13)7-9(12)3/h5-7,10,14H,1,13H2,2-4H3
InChIKeyILZQHPSHRXUBHX-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.74
Rot. Bonds4

About 4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide

4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide (PubChem CID 113480780) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide
PubChem CID113480780
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide
SMILESC=CC(C)NS(=O)(=O)c1c(C)cc(N)cc1C
InChIInChI=1S/C12H18N2O2S/c1-5-10(4)14-17(15,16)12-8(2)6-11(13)7-9(12)3/h5-7,10,14H,1,13H2,2-4H3
InChIKeyILZQHPSHRXUBHX-UHFFFAOYSA-N
XLogP1.74
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

m-3M3FBS
CID 761523
5-amino-N,2-dimethylbenzene-1-sulfonamide
CID 235521
4-amino-N-benzylbenzene-1-sulfonamide
CID 66909
N-(3-(3-aminopropyl)phenyl)benzenesulfonamide
CID 11849197
N-(3-(2-aminoethyl)phenyl)benzenesulfonamide
CID 11849194
N-(3-(aminomethyl)phenyl)benzenesulfonamide
CID 11849791
2-Mesitylenesulfonanilide
CID 223608
N-[4-(butylsulfamoyl)phenyl]-2,4,6-trimethylbenzenesulfonamide
CID 2186738
4-amino-N-(sec-butyl)benzenesulfonamide
CID 4713533
4-amino-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 71578981
4-Amino-N-(3-methylphenyl)benzenesulfonamide
CID 13601603
5-Aminotoluene-2-sulphonic acid
CID 67248

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide (CID 113480780) is 4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide is C=CC(C)NS(=O)(=O)c1c(C)cc(N)cc1C.
What is the InChIKey of 4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide?
The InChIKey is ILZQHPSHRXUBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-5-10(4)14-17(15,16)12-8(2)6-11(13)7-9(12)3/h5-7,10,14H,1,13H2,2-4H3.
What are the key properties of 4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide?
4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide has a molecular weight of 254.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-but-3-en-2-yl-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 113480780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).