N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide

C15H9BrF2N4O3S — CID 55531798

IUPACN-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2cc(F)c(F)cc2[nH]1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H9BrF2N4O3S/c16-8-3-7(22(24)25)1-2-11(8)19-14(23)6-26-15-20-12-4-9(17)10(18)5-13(12)21-15/h1-5H,6H2,(H,19,23)(H,20,21)
InChIKeyKQHOAWNEDFTSHJ-UHFFFAOYSA-N
MW443.23 g/mol
LogP4.24
Rot. Bonds5

About N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 55531798) has the molecular formula C15H9BrF2N4O3S and a molecular weight of 443.23 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID55531798
Molecular FormulaC15H9BrF2N4O3S
Molecular Weight443.23 g/mol
Exact Mass441.95
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2cc(F)c(F)cc2[nH]1)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H9BrF2N4O3S/c16-8-3-7(22(24)25)1-2-11(8)19-14(23)6-26-15-20-12-4-9(17)10(18)5-13(12)21-15/h1-5H,6H2,(H,19,23)(H,20,21)
InChIKeyKQHOAWNEDFTSHJ-UHFFFAOYSA-N
XLogP4.24
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.23
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_65_D(1)', '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

N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163325535
N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
CID 15945326
N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 134124329
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 3489181
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 25406762
N-(2-bromo-4-nitrophenyl)-2-phenylsulfanylacetamide
CID 4173915
N-(2-bromo-4-nitrophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237347
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 34382681
methyl 2-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2946638
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1271356
N-(2-bromo-4-nitrophenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 21215154
N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 3439349

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 55531798) is N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide is O=C(CSc1nc2cc(F)c(F)cc2[nH]1)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is KQHOAWNEDFTSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF2N4O3S/c16-8-3-7(22(24)25)1-2-11(8)19-14(23)6-26-15-20-12-4-9(17)10(18)5-13(12)21-15/h1-5H,6H2,(H,19,23)(H,20,21).
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 443.23 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 55531798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).