2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide

C14H8Br2F6N2O8S4 — CID 87764272

IUPAC2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(Br)ccc1-c1ccc(Br)cc1S(=O)(=O)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H8Br2F6N2O8S4/c15-7-1-3-9(11(5-7)33(23,25)26)10-4-2-8(16)6-12(10)34(27,28)24(35(29,30)13(17,18)19)36(31,32)14(20,21)22/h1-6H,(H2,23,25,26)
InChIKeyJPLWOUVYSCJXFK-UHFFFAOYSA-N
MW734.29 g/mol
LogP3.22
Rot. Bonds6

About 2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide

2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide (PubChem CID 87764272) has the molecular formula C14H8Br2F6N2O8S4 and a molecular weight of 734.29 g/mol. Its IUPAC name is 2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide
PubChem CID87764272
Molecular FormulaC14H8Br2F6N2O8S4
Molecular Weight734.29 g/mol
Exact Mass731.74
IUPAC Name2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(Br)ccc1-c1ccc(Br)cc1S(=O)(=O)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H8Br2F6N2O8S4/c15-7-1-3-9(11(5-7)33(23,25)26)10-4-2-8(16)6-12(10)34(27,28)24(35(29,30)13(17,18)19)36(31,32)14(20,21)22/h1-6H,(H2,23,25,26)
InChIKeyJPLWOUVYSCJXFK-UHFFFAOYSA-N
XLogP3.22
TPSA165.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide?
The IUPAC name of 2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide (CID 87764272) is 2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide.
What is the SMILES notation for 2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide?
The canonical SMILES for 2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide is NS(=O)(=O)c1cc(Br)ccc1-c1ccc(Br)cc1S(=O)(=O)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide?
The InChIKey is JPLWOUVYSCJXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2F6N2O8S4/c15-7-1-3-9(11(5-7)33(23,25)26)10-4-2-8(16)6-12(10)34(27,28)24(35(29,30)13(17,18)19)36(31,32)14(20,21)22/h1-6H,(H2,23,25,26).
What are the key properties of 2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide?
2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide has a molecular weight of 734.29 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(trifluoromethylsulfonyl)sulfamoyl]-4-bromophenyl]-5-bromobenzenesulfonamide is sourced from PubChem (CID 87764272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).