4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide

C12H20N2O2S2 — CID 82900902

IUPAC4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N)c(SC(C)(C)C)c1
InChIInChI=1S/C12H20N2O2S2/c1-12(2,3)17-11-8-9(6-7-10(11)13)18(15,16)14(4)5/h6-8H,13H2,1-5H3
InChIKeyLWXWFIVVCVEVSB-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.41
Rot. Bonds3

About 4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide

4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide (PubChem CID 82900902) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide
PubChem CID82900902
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N)c(SC(C)(C)C)c1
InChIInChI=1S/C12H20N2O2S2/c1-12(2,3)17-11-8-9(6-7-10(11)13)18(15,16)14(4)5/h6-8H,13H2,1-5H3
InChIKeyLWXWFIVVCVEVSB-UHFFFAOYSA-N
XLogP2.41
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide (CID 82900902) is 4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N)c(SC(C)(C)C)c1.
What is the InChIKey of 4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide?
The InChIKey is LWXWFIVVCVEVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-12(2,3)17-11-8-9(6-7-10(11)13)18(15,16)14(4)5/h6-8H,13H2,1-5H3.
What are the key properties of 4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide?
4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide has a molecular weight of 288.44 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 82900902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).