5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one

C11H13BrN2O3S — CID 113422361

IUPAC5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one
SMILESCC(C(Br)c1ccc2[nH]c(=O)[nH]c2c1)S(C)(=O)=O
InChIInChI=1S/C11H13BrN2O3S/c1-6(18(2,16)17)10(12)7-3-4-8-9(5-7)14-11(15)13-8/h3-6,10H,1-2H3,(H2,13,14,15)
InChIKeyIQBWFTQAHZUVKF-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.73
Rot. Bonds3

About 5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one

5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 113422361) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID113422361
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one
SMILESCC(C(Br)c1ccc2[nH]c(=O)[nH]c2c1)S(C)(=O)=O
InChIInChI=1S/C11H13BrN2O3S/c1-6(18(2,16)17)10(12)7-3-4-8-9(5-7)14-11(15)13-8/h3-6,10H,1-2H3,(H2,13,14,15)
InChIKeyIQBWFTQAHZUVKF-UHFFFAOYSA-N
XLogP1.73
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-dihydrobenzimidazol-2-one
CID 103310702
5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
CID 61083756
5-(1-hydroxypropan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 117283003
5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
CID 116859823
5-[1-(dimethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 116914662
5-(1-amino-2-methylpropyl)-1,3-dihydrobenzimidazol-2-one
CID 43186831
5-(1-bromo-2-ethylhexyl)-1,3-dihydrobenzimidazol-2-one
CID 63442237
5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one
CID 114876107
5-[1-(propan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200626
5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one
CID 116939209
5-[bromo-(2,6-dichlorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61096512
4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
CID 82118893

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one (CID 113422361) is 5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one is CC(C(Br)c1ccc2[nH]c(=O)[nH]c2c1)S(C)(=O)=O.
What is the InChIKey of 5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is IQBWFTQAHZUVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c1-6(18(2,16)17)10(12)7-3-4-8-9(5-7)14-11(15)13-8/h3-6,10H,1-2H3,(H2,13,14,15).
What are the key properties of 5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one?
5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 333.21 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2-methylsulfonylpropyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 113422361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).