N-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide

C27H20F3N3O3S2 — CID 44524113

IUPACN-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
SMILESCS(=O)(=O)c1ccccc1CNC(=O)c1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)cc1
InChIInChI=1S/C27H20F3N3O3S2/c1-38(35,36)24-5-3-2-4-18(24)15-31-26(34)17-8-6-16(7-9-17)22-12-13-23(37-22)25-32-20-11-10-19(27(28,29)30)14-21(20)33-25/h2-14H,15H2,1H3,(H,31,34)(H,32,33)
InChIKeyMUAVTFBFEHPKCM-UHFFFAOYSA-N
MW555.60 g/mol
LogP6.31
Rot. Bonds6

About N-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide

N-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide (PubChem CID 44524113) has the molecular formula C27H20F3N3O3S2 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
PubChem CID44524113
Molecular FormulaC27H20F3N3O3S2
Molecular Weight555.60 g/mol
Exact Mass555.09
IUPAC NameN-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
SMILESCS(=O)(=O)c1ccccc1CNC(=O)c1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)cc1
InChIInChI=1S/C27H20F3N3O3S2/c1-38(35,36)24-5-3-2-4-18(24)15-31-26(34)17-8-6-16(7-9-17)22-12-13-23(37-22)25-32-20-11-10-19(27(28,29)30)14-21(20)33-25/h2-14H,15H2,1H3,(H,31,34)(H,32,33)
InChIKeyMUAVTFBFEHPKCM-UHFFFAOYSA-N
XLogP6.31
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide?
The IUPAC name of N-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide (CID 44524113) is N-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide?
The canonical SMILES for N-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide is CS(=O)(=O)c1ccccc1CNC(=O)c1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)cc1.
What is the InChIKey of N-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide?
The InChIKey is MUAVTFBFEHPKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O3S2/c1-38(35,36)24-5-3-2-4-18(24)15-31-26(34)17-8-6-16(7-9-17)22-12-13-23(37-22)25-32-20-11-10-19(27(28,29)30)14-21(20)33-25/h2-14H,15H2,1H3,(H,31,34)(H,32,33).
What are the key properties of N-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide?
N-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide has a molecular weight of 555.60 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylsulfonylphenyl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide is sourced from PubChem (CID 44524113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).