N-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide

C24H21F2N3O4S — CID 50824186

IUPACN-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide
SMILESCCn1c(=O)n(CC)c2cc(S(=O)(=O)c3ccccc3)c(NC(=O)c3c(F)cccc3F)cc21
InChIInChI=1S/C24H21F2N3O4S/c1-3-28-19-13-18(27-23(30)22-16(25)11-8-12-17(22)26)21(14-20(19)29(4-2)24(28)31)34(32,33)15-9-6-5-7-10-15/h5-14H,3-4H2,1-2H3,(H,27,30)
InChIKeyMILSZKXPOOYNMD-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.21
Rot. Bonds6

About N-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide

N-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide (PubChem CID 50824186) has the molecular formula C24H21F2N3O4S and a molecular weight of 485.51 g/mol. Its IUPAC name is N-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide
PubChem CID50824186
Molecular FormulaC24H21F2N3O4S
Molecular Weight485.51 g/mol
Exact Mass485.12
IUPAC NameN-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide
SMILESCCn1c(=O)n(CC)c2cc(S(=O)(=O)c3ccccc3)c(NC(=O)c3c(F)cccc3F)cc21
InChIInChI=1S/C24H21F2N3O4S/c1-3-28-19-13-18(27-23(30)22-16(25)11-8-12-17(22)26)21(14-20(19)29(4-2)24(28)31)34(32,33)15-9-6-5-7-10-15/h5-14H,3-4H2,1-2H3,(H,27,30)
InChIKeyMILSZKXPOOYNMD-UHFFFAOYSA-N
XLogP4.21
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide (CID 50824186) is N-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide is CCn1c(=O)n(CC)c2cc(S(=O)(=O)c3ccccc3)c(NC(=O)c3c(F)cccc3F)cc21.
What is the InChIKey of N-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide?
The InChIKey is MILSZKXPOOYNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O4S/c1-3-28-19-13-18(27-23(30)22-16(25)11-8-12-17(22)26)21(14-20(19)29(4-2)24(28)31)34(32,33)15-9-6-5-7-10-15/h5-14H,3-4H2,1-2H3,(H,27,30).
What are the key properties of N-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide?
N-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide has a molecular weight of 485.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(benzenesulfonyl)-1,3-diethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 50824186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).