3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide

C21H17ClFN3O3S — CID 169423122

IUPAC3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N(Cc1ccc(F)cc1)C1C=CC2=NC(=O)NC2=C1
InChIInChI=1S/C21H17ClFN3O3S/c1-13-17(22)3-2-4-20(13)30(28,29)26(12-14-5-7-15(23)8-6-14)16-9-10-18-19(11-16)25-21(27)24-18/h2-11,16H,12H2,1H3,(H,25,27)
InChIKeyHBKUBJCUBXNCBE-UHFFFAOYSA-N
MW445.90 g/mol
LogP3.96
Rot. Bonds5

About 3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide

3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide (PubChem CID 169423122) has the molecular formula C21H17ClFN3O3S and a molecular weight of 445.90 g/mol. Its IUPAC name is 3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide
PubChem CID169423122
Molecular FormulaC21H17ClFN3O3S
Molecular Weight445.90 g/mol
Exact Mass445.07
IUPAC Name3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N(Cc1ccc(F)cc1)C1C=CC2=NC(=O)NC2=C1
InChIInChI=1S/C21H17ClFN3O3S/c1-13-17(22)3-2-4-20(13)30(28,29)26(12-14-5-7-15(23)8-6-14)16-9-10-18-19(11-16)25-21(27)24-18/h2-11,16H,12H2,1H3,(H,25,27)
InChIKeyHBKUBJCUBXNCBE-UHFFFAOYSA-N
XLogP3.96
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide (CID 169423122) is 3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)N(Cc1ccc(F)cc1)C1C=CC2=NC(=O)NC2=C1.
What is the InChIKey of 3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide?
The InChIKey is HBKUBJCUBXNCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3S/c1-13-17(22)3-2-4-20(13)30(28,29)26(12-14-5-7-15(23)8-6-14)16-9-10-18-19(11-16)25-21(27)24-18/h2-11,16H,12H2,1H3,(H,25,27).
What are the key properties of 3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide?
3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide has a molecular weight of 445.90 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-fluorophenyl)methyl]-2-methyl-N-(2-oxo-3,5-dihydrobenzimidazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 169423122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).