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

C16H11ClF2N4O4S — CID 1286275

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C16H11ClF2N4O4S/c17-16(18,19)27-11-4-1-9(2-5-11)20-14(24)8-28-15-21-12-6-3-10(23(25)26)7-13(12)22-15/h1-7H,8H2,(H,20,24)(H,21,22)
InChIKeyGEYIUBDFTZCESK-UHFFFAOYSA-N
MW428.80 g/mol
LogP4.37
Rot. Bonds7

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

N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 1286275) has the molecular formula C16H11ClF2N4O4S and a molecular weight of 428.80 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID1286275
Molecular FormulaC16H11ClF2N4O4S
Molecular Weight428.80 g/mol
Exact Mass428.02
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C16H11ClF2N4O4S/c17-16(18,19)27-11-4-1-9(2-5-11)20-14(24)8-28-15-21-12-6-3-10(23(25)26)7-13(12)22-15/h1-7H,8H2,(H,20,24)(H,21,22)
InChIKeyGEYIUBDFTZCESK-UHFFFAOYSA-N
XLogP4.37
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.80
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1271356
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1044749
N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163325535
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 17386472
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 3489181
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 708833
methyl 2-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2946638
2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
CID 73382383
N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide
CID 86282679
N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 134124329
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2120359

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 1286275) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide is O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is GEYIUBDFTZCESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N4O4S/c17-16(18,19)27-11-4-1-9(2-5-11)20-14(24)8-28-15-21-12-6-3-10(23(25)26)7-13(12)22-15/h1-7H,8H2,(H,20,24)(H,21,22).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 428.80 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 1286275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).