N-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide

C25H24FN3O5S — CID 50820529

IUPACN-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide
SMILESCCn1c(=O)n(CC)c2cc(S(=O)(=O)c3ccc(OC)cc3)c(NC(=O)c3cccc(F)c3)cc21
InChIInChI=1S/C25H24FN3O5S/c1-4-28-21-14-20(27-24(30)16-7-6-8-17(26)13-16)23(15-22(21)29(5-2)25(28)31)35(32,33)19-11-9-18(34-3)10-12-19/h6-15H,4-5H2,1-3H3,(H,27,30)
InChIKeyZQBKVZLXMHVOFH-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.08
Rot. Bonds7

About N-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide

N-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide (PubChem CID 50820529) has the molecular formula C25H24FN3O5S and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide
PubChem CID50820529
Molecular FormulaC25H24FN3O5S
Molecular Weight497.55 g/mol
Exact Mass497.14
IUPAC NameN-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide
SMILESCCn1c(=O)n(CC)c2cc(S(=O)(=O)c3ccc(OC)cc3)c(NC(=O)c3cccc(F)c3)cc21
InChIInChI=1S/C25H24FN3O5S/c1-4-28-21-14-20(27-24(30)16-7-6-8-17(26)13-16)23(15-22(21)29(5-2)25(28)31)35(32,33)19-11-9-18(34-3)10-12-19/h6-15H,4-5H2,1-3H3,(H,27,30)
InChIKeyZQBKVZLXMHVOFH-UHFFFAOYSA-N
XLogP4.08
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide?
The IUPAC name of N-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide (CID 50820529) is N-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide?
The canonical SMILES for N-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide is CCn1c(=O)n(CC)c2cc(S(=O)(=O)c3ccc(OC)cc3)c(NC(=O)c3cccc(F)c3)cc21.
What is the InChIKey of N-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide?
The InChIKey is ZQBKVZLXMHVOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O5S/c1-4-28-21-14-20(27-24(30)16-7-6-8-17(26)13-16)23(15-22(21)29(5-2)25(28)31)35(32,33)19-11-9-18(34-3)10-12-19/h6-15H,4-5H2,1-3H3,(H,27,30).
What are the key properties of N-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide?
N-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide has a molecular weight of 497.55 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-diethyl-6-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-3-fluorobenzamide is sourced from PubChem (CID 50820529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).