2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide

C18H18BrF2N3O4S — CID 30784529

IUPAC2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)N(C)Cc2nc3ccccc3n2C(F)F)cc1OC
InChIInChI=1S/C18H18BrF2N3O4S/c1-23(10-17-22-12-6-4-5-7-13(12)24(17)18(20)21)29(25,26)16-9-15(28-3)14(27-2)8-11(16)19/h4-9,18H,10H2,1-3H3
InChIKeyRLVIIVRGNOWDSR-UHFFFAOYSA-N
MW490.33 g/mol
LogP4.03
Rot. Bonds7

About 2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide

2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide (PubChem CID 30784529) has the molecular formula C18H18BrF2N3O4S and a molecular weight of 490.33 g/mol. Its IUPAC name is 2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide
PubChem CID30784529
Molecular FormulaC18H18BrF2N3O4S
Molecular Weight490.33 g/mol
Exact Mass489.02
IUPAC Name2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)N(C)Cc2nc3ccccc3n2C(F)F)cc1OC
InChIInChI=1S/C18H18BrF2N3O4S/c1-23(10-17-22-12-6-4-5-7-13(12)24(17)18(20)21)29(25,26)16-9-15(28-3)14(27-2)8-11(16)19/h4-9,18H,10H2,1-3H3
InChIKeyRLVIIVRGNOWDSR-UHFFFAOYSA-N
XLogP4.03
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide (CID 30784529) is 2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide is COc1cc(Br)c(S(=O)(=O)N(C)Cc2nc3ccccc3n2C(F)F)cc1OC.
What is the InChIKey of 2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide?
The InChIKey is RLVIIVRGNOWDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N3O4S/c1-23(10-17-22-12-6-4-5-7-13(12)24(17)18(20)21)29(25,26)16-9-15(28-3)14(27-2)8-11(16)19/h4-9,18H,10H2,1-3H3.
What are the key properties of 2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide?
2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide has a molecular weight of 490.33 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-4,5-dimethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 30784529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).