4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

C12H16Br2N2O2S2 — CID 80725860

IUPAC4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2c(Br)cc(N)cc2Br)CCCS1
InChIInChI=1S/C12H16Br2N2O2S2/c1-12(3-2-4-19-12)7-16-20(17,18)11-9(13)5-8(15)6-10(11)14/h5-6,16H,2-4,7,15H2,1H3
InChIKeyIQTZNCVGYCMJIX-UHFFFAOYSA-N
MW444.21 g/mol
LogP3.36
Rot. Bonds4

About 4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (PubChem CID 80725860) has the molecular formula C12H16Br2N2O2S2 and a molecular weight of 444.21 g/mol. Its IUPAC name is 4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
PubChem CID80725860
Molecular FormulaC12H16Br2N2O2S2
Molecular Weight444.21 g/mol
Exact Mass441.90
IUPAC Name4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2c(Br)cc(N)cc2Br)CCCS1
InChIInChI=1S/C12H16Br2N2O2S2/c1-12(3-2-4-19-12)7-16-20(17,18)11-9(13)5-8(15)6-10(11)14/h5-6,16H,2-4,7,15H2,1H3
InChIKeyIQTZNCVGYCMJIX-UHFFFAOYSA-N
XLogP3.36
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.21
LogP ≤ 53.36
H-Bond Donors ≤ 52
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-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (CID 80725860) is 4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is CC1(CNS(=O)(=O)c2c(Br)cc(N)cc2Br)CCCS1.
What is the InChIKey of 4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The InChIKey is IQTZNCVGYCMJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O2S2/c1-12(3-2-4-19-12)7-16-20(17,18)11-9(13)5-8(15)6-10(11)14/h5-6,16H,2-4,7,15H2,1H3.
What are the key properties of 4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide has a molecular weight of 444.21 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 80725860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).