4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C11H13Br2F3N2O2S — CID 61110695

IUPAC4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCC(C)N(CC(F)(F)F)S(=O)(=O)c1c(Br)cc(N)cc1Br
InChIInChI=1S/C11H13Br2F3N2O2S/c1-6(2)18(5-11(14,15)16)21(19,20)10-8(12)3-7(17)4-9(10)13/h3-4,6H,5,17H2,1-2H3
InChIKeyWKSUQJFQVUOVHL-UHFFFAOYSA-N
MW454.11 g/mol
LogP3.76
Rot. Bonds4

About 4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 61110695) has the molecular formula C11H13Br2F3N2O2S and a molecular weight of 454.11 g/mol. Its IUPAC name is 4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID61110695
Molecular FormulaC11H13Br2F3N2O2S
Molecular Weight454.11 g/mol
Exact Mass451.90
IUPAC Name4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCC(C)N(CC(F)(F)F)S(=O)(=O)c1c(Br)cc(N)cc1Br
InChIInChI=1S/C11H13Br2F3N2O2S/c1-6(2)18(5-11(14,15)16)21(19,20)10-8(12)3-7(17)4-9(10)13/h3-4,6H,5,17H2,1-2H3
InChIKeyWKSUQJFQVUOVHL-UHFFFAOYSA-N
XLogP3.76
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.11
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 61110695) is 4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CC(C)N(CC(F)(F)F)S(=O)(=O)c1c(Br)cc(N)cc1Br.
What is the InChIKey of 4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is WKSUQJFQVUOVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2F3N2O2S/c1-6(2)18(5-11(14,15)16)21(19,20)10-8(12)3-7(17)4-9(10)13/h3-4,6H,5,17H2,1-2H3.
What are the key properties of 4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 454.11 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-dibromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 61110695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).