2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide

C17H13F3N4O3S — CID 3489181

IUPAC2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)[nH]c2c1
InChIInChI=1S/C17H13F3N4O3S/c1-9-2-4-13-14(6-9)23-16(22-13)28-8-15(25)21-12-5-3-10(24(26)27)7-11(12)17(18,19)20/h2-7H,8H2,1H3,(H,21,25)(H,22,23)
InChIKeyCNWONABEXCRJOA-UHFFFAOYSA-N
MW410.38 g/mol
LogP4.53
Rot. Bonds5

About 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3489181) has the molecular formula C17H13F3N4O3S and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
PubChem CID3489181
Molecular FormulaC17H13F3N4O3S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)[nH]c2c1
InChIInChI=1S/C17H13F3N4O3S/c1-9-2-4-13-14(6-9)23-16(22-13)28-8-15(25)21-12-5-3-10(24(26)27)7-11(12)17(18,19)20/h2-7H,8H2,1H3,(H,21,25)(H,22,23)
InChIKeyCNWONABEXCRJOA-UHFFFAOYSA-N
XLogP4.53
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 708833
N-(4-ethoxy-2-nitrophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 40689035
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 30007954
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1271356
methyl 2-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2946638
N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 55531798
N-(5-fluoro-2-methylphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522671
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide
CID 7821087
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1286275
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 6499895
N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163325535
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 3654269

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide (CID 3489181) is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide is Cc1ccc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)[nH]c2c1.
What is the InChIKey of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CNWONABEXCRJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S/c1-9-2-4-13-14(6-9)23-16(22-13)28-8-15(25)21-12-5-3-10(24(26)27)7-11(12)17(18,19)20/h2-7H,8H2,1H3,(H,21,25)(H,22,23).
What are the key properties of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 410.38 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3489181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).