4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide

C29H44BrF3N4O2S — CID 151439347

IUPAC4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide
SMILESCCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)n1c(C#N)nc2c(Br)cc(C(F)(F)F)cc21
InChIInChI=1S/C29H44BrF3N4O2S/c1-3-5-7-9-11-13-15-17-19-36(20-18-16-14-12-10-8-6-4-2)40(38,39)37-26-22-24(29(31,32)33)21-25(30)28(26)35-27(37)23-34/h21-22H,3-20H2,1-2H3
InChIKeyPEERPDYHZAZNGL-UHFFFAOYSA-N
MW649.66 g/mol
LogP9.37
Rot. Bonds20

About 4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide

4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide (PubChem CID 151439347) has the molecular formula C29H44BrF3N4O2S and a molecular weight of 649.66 g/mol. Its IUPAC name is 4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide.

Molecular Properties

Compound Name4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide
PubChem CID151439347
Molecular FormulaC29H44BrF3N4O2S
Molecular Weight649.66 g/mol
Exact Mass648.23
IUPAC Name4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide
SMILESCCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)n1c(C#N)nc2c(Br)cc(C(F)(F)F)cc21
InChIInChI=1S/C29H44BrF3N4O2S/c1-3-5-7-9-11-13-15-17-19-36(20-18-16-14-12-10-8-6-4-2)40(38,39)37-26-22-24(29(31,32)33)21-25(30)28(26)35-27(37)23-34/h21-22H,3-20H2,1-2H3
InChIKeyPEERPDYHZAZNGL-UHFFFAOYSA-N
XLogP9.37
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.66
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide?
The IUPAC name of 4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide (CID 151439347) is 4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide.
What is the SMILES notation for 4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide?
The canonical SMILES for 4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide is CCCCCCCCCCN(CCCCCCCCCC)S(=O)(=O)n1c(C#N)nc2c(Br)cc(C(F)(F)F)cc21.
What is the InChIKey of 4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide?
The InChIKey is PEERPDYHZAZNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44BrF3N4O2S/c1-3-5-7-9-11-13-15-17-19-36(20-18-16-14-12-10-8-6-4-2)40(38,39)37-26-22-24(29(31,32)33)21-25(30)28(26)35-27(37)23-34/h21-22H,3-20H2,1-2H3.
What are the key properties of 4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide?
4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide has a molecular weight of 649.66 g/mol, XLogP of 9.37, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-cyano-N,N-didecyl-6-(trifluoromethyl)benzimidazole-1-sulfonamide is sourced from PubChem (CID 151439347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).