6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide

C27H26FN3O5S — CID 67220440

IUPAC6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)n2c(C)nc3c(O)c(CCC(=O)c4ccc(F)cc4)c(C(=O)N(C)C)cc32)cc1
InChIInChI=1S/C27H26FN3O5S/c1-16-5-11-20(12-6-16)37(35,36)31-17(2)29-25-23(31)15-22(27(34)30(3)4)21(26(25)33)13-14-24(32)18-7-9-19(28)10-8-18/h5-12,15,33H,13-14H2,1-4H3
InChIKeyNICLYMFGVIQNFD-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.25
Rot. Bonds7

About 6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide

6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide (PubChem CID 67220440) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
PubChem CID67220440
Molecular FormulaC27H26FN3O5S
Molecular Weight523.59 g/mol
Exact Mass523.16
IUPAC Name6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)n2c(C)nc3c(O)c(CCC(=O)c4ccc(F)cc4)c(C(=O)N(C)C)cc32)cc1
InChIInChI=1S/C27H26FN3O5S/c1-16-5-11-20(12-6-16)37(35,36)31-17(2)29-25-23(31)15-22(27(34)30(3)4)21(26(25)33)13-14-24(32)18-7-9-19(28)10-8-18/h5-12,15,33H,13-14H2,1-4H3
InChIKeyNICLYMFGVIQNFD-UHFFFAOYSA-N
XLogP4.25
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
The IUPAC name of 6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide (CID 67220440) is 6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
The canonical SMILES for 6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide is Cc1ccc(S(=O)(=O)n2c(C)nc3c(O)c(CCC(=O)c4ccc(F)cc4)c(C(=O)N(C)C)cc32)cc1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
The InChIKey is NICLYMFGVIQNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c1-16-5-11-20(12-6-16)37(35,36)31-17(2)29-25-23(31)15-22(27(34)30(3)4)21(26(25)33)13-14-24(32)18-7-9-19(28)10-8-18/h5-12,15,33H,13-14H2,1-4H3.
What are the key properties of 6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide?
6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-3-oxopropyl]-7-hydroxy-N,N,2-trimethyl-3-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide is sourced from PubChem (CID 67220440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).