3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide

C22H30Br2N2O4S2 — CID 141203249

IUPAC3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide
SMILESCC(C)(C)Cc1cc(-c2ccc(Br)cc2S(N)(=O)=O)c(S(N)(=O)=O)c(CC(C)(C)C)c1Br
InChIInChI=1S/C22H30Br2N2O4S2/c1-21(2,3)11-13-9-16(15-8-7-14(23)10-18(15)31(25,27)28)20(32(26,29)30)17(19(13)24)12-22(4,5)6/h7-10H,11-12H2,1-6H3,(H2,25,27,28)(H2,26,29,30)
InChIKeyFPCCAAXBSHXPAI-UHFFFAOYSA-N
MW610.43 g/mol
LogP5.35
Rot. Bonds5

About 3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide

3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide (PubChem CID 141203249) has the molecular formula C22H30Br2N2O4S2 and a molecular weight of 610.43 g/mol. Its IUPAC name is 3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide
PubChem CID141203249
Molecular FormulaC22H30Br2N2O4S2
Molecular Weight610.43 g/mol
Exact Mass608.00
IUPAC Name3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide
SMILESCC(C)(C)Cc1cc(-c2ccc(Br)cc2S(N)(=O)=O)c(S(N)(=O)=O)c(CC(C)(C)C)c1Br
InChIInChI=1S/C22H30Br2N2O4S2/c1-21(2,3)11-13-9-16(15-8-7-14(23)10-18(15)31(25,27)28)20(32(26,29)30)17(19(13)24)12-22(4,5)6/h7-10H,11-12H2,1-6H3,(H2,25,27,28)(H2,26,29,30)
InChIKeyFPCCAAXBSHXPAI-UHFFFAOYSA-N
XLogP5.35
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.43
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide?
The IUPAC name of 3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide (CID 141203249) is 3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide is CC(C)(C)Cc1cc(-c2ccc(Br)cc2S(N)(=O)=O)c(S(N)(=O)=O)c(CC(C)(C)C)c1Br.
What is the InChIKey of 3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide?
The InChIKey is FPCCAAXBSHXPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Br2N2O4S2/c1-21(2,3)11-13-9-16(15-8-7-14(23)10-18(15)31(25,27)28)20(32(26,29)30)17(19(13)24)12-22(4,5)6/h7-10H,11-12H2,1-6H3,(H2,25,27,28)(H2,26,29,30).
What are the key properties of 3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide?
3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide has a molecular weight of 610.43 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(4-bromo-2-sulfamoylphenyl)-2,4-bis(2,2-dimethylpropyl)benzenesulfonamide is sourced from PubChem (CID 141203249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).