1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide

C25H20F3N3O3S2 — CID 66907762

IUPAC1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2nc3ccccc3n2C)sc2ccccc12
InChIInChI=1S/C25H20F3N3O3S2/c1-16-19-7-3-6-10-22(19)35-23(16)31(15-17-11-13-18(14-12-17)34-25(26,27)28)36(32,33)24-29-20-8-4-5-9-21(20)30(24)2/h3-14H,15H2,1-2H3
InChIKeyNROQUYAPKXEDLH-UHFFFAOYSA-N
MW531.58 g/mol
LogP6.39
Rot. Bonds6

About 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide

1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide (PubChem CID 66907762) has the molecular formula C25H20F3N3O3S2 and a molecular weight of 531.58 g/mol. Its IUPAC name is 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide
PubChem CID66907762
Molecular FormulaC25H20F3N3O3S2
Molecular Weight531.58 g/mol
Exact Mass531.09
IUPAC Name1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2nc3ccccc3n2C)sc2ccccc12
InChIInChI=1S/C25H20F3N3O3S2/c1-16-19-7-3-6-10-22(19)35-23(16)31(15-17-11-13-18(14-12-17)34-25(26,27)28)36(32,33)24-29-20-8-4-5-9-21(20)30(24)2/h3-14H,15H2,1-2H3
InChIKeyNROQUYAPKXEDLH-UHFFFAOYSA-N
XLogP6.39
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide?
The IUPAC name of 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide (CID 66907762) is 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide.
What is the SMILES notation for 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide?
The canonical SMILES for 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2nc3ccccc3n2C)sc2ccccc12.
What is the InChIKey of 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide?
The InChIKey is NROQUYAPKXEDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3S2/c1-16-19-7-3-6-10-22(19)35-23(16)31(15-17-11-13-18(14-12-17)34-25(26,27)28)36(32,33)24-29-20-8-4-5-9-21(20)30(24)2/h3-14H,15H2,1-2H3.
What are the key properties of 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide?
1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide has a molecular weight of 531.58 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-2-sulfonamide is sourced from PubChem (CID 66907762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).