N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

C18H16ClF2N3O3S — CID 1044749

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)Nc3ccc(OC(F)(F)Cl)cc3)[nH]c2c1
InChIInChI=1S/C18H16ClF2N3O3S/c1-2-26-13-7-8-14-15(9-13)24-17(23-14)28-10-16(25)22-11-3-5-12(6-4-11)27-18(19,20)21/h3-9H,2,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyFQAGITIKASSYGN-UHFFFAOYSA-N
MW427.86 g/mol
LogP4.86
Rot. Bonds8

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 1044749) has the molecular formula C18H16ClF2N3O3S and a molecular weight of 427.86 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID1044749
Molecular FormulaC18H16ClF2N3O3S
Molecular Weight427.86 g/mol
Exact Mass427.06
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)Nc3ccc(OC(F)(F)Cl)cc3)[nH]c2c1
InChIInChI=1S/C18H16ClF2N3O3S/c1-2-26-13-7-8-14-15(9-13)24-17(23-14)28-10-16(25)22-11-3-5-12(6-4-11)27-18(19,20)21/h3-9H,2,10H2,1H3,(H,22,25)(H,23,24)
InChIKeyFQAGITIKASSYGN-UHFFFAOYSA-N
XLogP4.86
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
CID 17324816
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1286275
N-(3-acetylphenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1205153
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 742340
2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 4879092
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40555975
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2120359
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 4050197
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1271356
2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
CID 17325057
N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide
CID 86282679

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 1044749) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is CCOc1ccc2nc(SCC(=O)Nc3ccc(OC(F)(F)Cl)cc3)[nH]c2c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is FQAGITIKASSYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3O3S/c1-2-26-13-7-8-14-15(9-13)24-17(23-14)28-10-16(25)22-11-3-5-12(6-4-11)27-18(19,20)21/h3-9H,2,10H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 427.86 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 1044749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).