benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone

C16H17BrN2O3S — CID 160887992

IUPACbenzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)CBr)cc1.[H]/N=C(\N)c1ccccc1
InChIInChI=1S/C9H9BrO3S.C7H8N2/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10;8-7(9)6-4-2-1-3-5-6/h2-5H,6H2,1H3;1-5H,(H3,8,9)
InChIKeySNWVUDOSWLSNRR-UHFFFAOYSA-N
MW397.29 g/mol
LogP2.64
Rot. Bonds4

About benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone

benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone (PubChem CID 160887992) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Namebenzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone
PubChem CID160887992
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Namebenzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)CBr)cc1.[H]/N=C(\N)c1ccccc1
InChIInChI=1S/C9H9BrO3S.C7H8N2/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10;8-7(9)6-4-2-1-3-5-6/h2-5H,6H2,1H3;1-5H,(H3,8,9)
InChIKeySNWVUDOSWLSNRR-UHFFFAOYSA-N
XLogP2.64
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzenecarboximidamide;propanoic acid
CID 159833627
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
2-bromo-1-phenylethanone;hydrochloride
CID 172844250
benzenecarboximidamide;sulfane
CID 172701796
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582
ethane;4-phenylbenzenecarboximidamide
CID 91221015
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
benzenecarboximidamide;hydron;chloride
CID 66824376
trisodium;benzenecarboximidamide;phosphate
CID 23196456
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
2-bromo-1-phenylethanone;toluene
CID 142995126
benzenecarboximidamide;toluene
CID 158219006

Frequently Asked Questions

What is the IUPAC name of benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone (CID 160887992) is benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(C(=O)CBr)cc1.[H]/N=C(\N)c1ccccc1.
What is the InChIKey of benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone?
The InChIKey is SNWVUDOSWLSNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3S.C7H8N2/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10;8-7(9)6-4-2-1-3-5-6/h2-5H,6H2,1H3;1-5H,(H3,8,9).
What are the key properties of benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone?
benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone has a molecular weight of 397.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 160887992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).