1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C13H12BrCl2F3N2O3S — CID 55627730

IUPAC1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H12BrCl2F3N2O3S/c14-7-4-8(15)11(9(16)5-7)25(23,24)21-3-1-2-10(21)12(22)20-6-13(17,18)19/h4-5,10H,1-3,6H2,(H,20,22)
InChIKeyLPSTWCPWYNNLBT-UHFFFAOYSA-N
MW484.12 g/mol
LogP3.59
Rot. Bonds4

About 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 55627730) has the molecular formula C13H12BrCl2F3N2O3S and a molecular weight of 484.12 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID55627730
Molecular FormulaC13H12BrCl2F3N2O3S
Molecular Weight484.12 g/mol
Exact Mass481.91
IUPAC Name1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H12BrCl2F3N2O3S/c14-7-4-8(15)11(9(16)5-7)25(23,24)21-3-1-2-10(21)12(22)20-6-13(17,18)19/h4-5,10H,1-3,6H2,(H,20,22)
InChIKeyLPSTWCPWYNNLBT-UHFFFAOYSA-N
XLogP3.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.12
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 55627730) is 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)C1CCCN1S(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is LPSTWCPWYNNLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2F3N2O3S/c14-7-4-8(15)11(9(16)5-7)25(23,24)21-3-1-2-10(21)12(22)20-6-13(17,18)19/h4-5,10H,1-3,6H2,(H,20,22).
What are the key properties of 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 484.12 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55627730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).