N-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide

C12H12Cl2N4O3S — CID 98209154

IUPACN-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide
SMILESCS(=O)(=O)C1=N[C@@](NC(=O)c2ccccc2)(C(Cl)Cl)C(N)=N1
InChIInChI=1S/C12H12Cl2N4O3S/c1-22(20,21)11-16-10(15)12(18-11,9(13)14)17-8(19)7-5-3-2-4-6-7/h2-6,9H,1H3,(H,17,19)(H2,15,16,18)/t12-/m0/s1
InChIKeyZIFPQBCMWYEGQM-LBPRGKRZSA-N
MW363.23 g/mol
LogP0.69
Rot. Bonds3

About N-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide

N-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide (PubChem CID 98209154) has the molecular formula C12H12Cl2N4O3S and a molecular weight of 363.23 g/mol. Its IUPAC name is N-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide
PubChem CID98209154
Molecular FormulaC12H12Cl2N4O3S
Molecular Weight363.23 g/mol
Exact Mass362.00
IUPAC NameN-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide
SMILESCS(=O)(=O)C1=N[C@@](NC(=O)c2ccccc2)(C(Cl)Cl)C(N)=N1
InChIInChI=1S/C12H12Cl2N4O3S/c1-22(20,21)11-16-10(15)12(18-11,9(13)14)17-8(19)7-5-3-2-4-6-7/h2-6,9H,1H3,(H,17,19)(H2,15,16,18)/t12-/m0/s1
InChIKeyZIFPQBCMWYEGQM-LBPRGKRZSA-N
XLogP0.69
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide
CID 98207075
N-[(4R)-2-amino-4-(dichloromethyl)-5-oxo-1H-imidazol-4-yl]benzamide
CID 98209137
N-[(4R)-4-(dichloromethyl)-2-(4-methylphenyl)-5-oxo-1H-imidazol-4-yl]benzamide
CID 98209179
N-[(4S)-5-amino-4-(dichloromethyl)-2-phenylimidazol-4-yl]-2,2-dimethylpropanamide
CID 98198526
N-[(4R)-4-(dichloromethyl)-2-methylsulfanyl-5-oxo-1H-imidazol-4-yl]benzamide
CID 98168463
N-[(4R)-4-(dichloromethyl)-5-oxo-2-phenyl-1H-imidazol-4-yl]-4-fluorobenzamide
CID 98310543
N-[(4S)-4-(dichloromethyl)-5-oxo-2-phenyl-1H-imidazol-4-yl]-4-fluorobenzamide
CID 98310542
N-[5-amino-4-(chloromethyl)-2-phenylimidazol-4-yl]benzamide
CID 45142662
N-(methylsulfonylmethyl)benzamide
CID 66878080
N-methylbenzamide;sulfuryl dichloride
CID 158851255
methyl 2-benzamido-2-methylsulfonylacetate
CID 121218020
lithium;hydride;N-methylbenzamide
CID 173287348

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide?
The IUPAC name of N-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide (CID 98209154) is N-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide.
What is the SMILES notation for N-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide?
The canonical SMILES for N-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide is CS(=O)(=O)C1=N[C@@](NC(=O)c2ccccc2)(C(Cl)Cl)C(N)=N1.
What is the InChIKey of N-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide?
The InChIKey is ZIFPQBCMWYEGQM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12Cl2N4O3S/c1-22(20,21)11-16-10(15)12(18-11,9(13)14)17-8(19)7-5-3-2-4-6-7/h2-6,9H,1H3,(H,17,19)(H2,15,16,18)/t12-/m0/s1.
What are the key properties of N-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide?
N-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide has a molecular weight of 363.23 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide is sourced from PubChem (CID 98209154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).