1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide

C19H19F2N3O3S — CID 135204920

IUPAC1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(Cc2c(F)cccc2F)c2ccc(S(=O)(=O)NC3(C)CC3)cc21
InChIInChI=1S/C19H19F2N3O3S/c1-19(8-9-19)22-28(26,27)12-6-7-16-17(10-12)23(2)18(25)24(16)11-13-14(20)4-3-5-15(13)21/h3-7,10,22H,8-9,11H2,1-2H3
InChIKeyPODGHNOPOMVDMZ-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.50
Rot. Bonds5

About 1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide

1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide (PubChem CID 135204920) has the molecular formula C19H19F2N3O3S and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
PubChem CID135204920
Molecular FormulaC19H19F2N3O3S
Molecular Weight407.44 g/mol
Exact Mass407.11
IUPAC Name1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(Cc2c(F)cccc2F)c2ccc(S(=O)(=O)NC3(C)CC3)cc21
InChIInChI=1S/C19H19F2N3O3S/c1-19(8-9-19)22-28(26,27)12-6-7-16-17(10-12)23(2)18(25)24(16)11-13-14(20)4-3-5-15(13)21/h3-7,10,22H,8-9,11H2,1-2H3
InChIKeyPODGHNOPOMVDMZ-UHFFFAOYSA-N
XLogP2.50
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide (CID 135204920) is 1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide is Cn1c(=O)n(Cc2c(F)cccc2F)c2ccc(S(=O)(=O)NC3(C)CC3)cc21.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is PODGHNOPOMVDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3S/c1-19(8-9-19)22-28(26,27)12-6-7-16-17(10-12)23(2)18(25)24(16)11-13-14(20)4-3-5-15(13)21/h3-7,10,22H,8-9,11H2,1-2H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 407.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 135204920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).