N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride

C15H12BrClN4O3S — CID 163325535

IUPACN-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
SMILESCl.O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H11BrN4O3S.ClH/c16-9-1-3-10(4-2-9)17-14(21)8-24-15-18-12-6-5-11(20(22)23)7-13(12)19-15;/h1-7H,8H2,(H,17,21)(H,18,19);1H
InChIKeyQRJVVINTTSMRQV-UHFFFAOYSA-N
MW443.71 g/mol
LogP4.39
Rot. Bonds5

About N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride

N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride (PubChem CID 163325535) has the molecular formula C15H12BrClN4O3S and a molecular weight of 443.71 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
PubChem CID163325535
Molecular FormulaC15H12BrClN4O3S
Molecular Weight443.71 g/mol
Exact Mass441.95
IUPAC NameN-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
SMILESCl.O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H11BrN4O3S.ClH/c16-9-1-3-10(4-2-9)17-14(21)8-24-15-18-12-6-5-11(20(22)23)7-13(12)19-15;/h1-7H,8H2,(H,17,21)(H,18,19);1H
InChIKeyQRJVVINTTSMRQV-UHFFFAOYSA-N
XLogP4.39
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.71
LogP ≤ 54.39
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-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 17386472
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1271356
N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 134124329
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1286275
2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]-N-phenylacetamide
CID 17246536
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-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 55531798
2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]-N-(3-bromo-4-methylphenyl)acetamide
CID 17246561
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
N-(4-bromophenyl)-2-[[1-(4-nitrophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135718851

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride?
The IUPAC name of N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride (CID 163325535) is N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride.
What is the SMILES notation for N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride?
The canonical SMILES for N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride is Cl.O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride?
The InChIKey is QRJVVINTTSMRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O3S.ClH/c16-9-1-3-10(4-2-9)17-14(21)8-24-15-18-12-6-5-11(20(22)23)7-13(12)19-15;/h1-7H,8H2,(H,17,21)(H,18,19);1H.
What are the key properties of N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride?
N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride has a molecular weight of 443.71 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride is sourced from PubChem (CID 163325535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).