N-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide

C12H11Cl2N3O4S — CID 98207075

IUPACN-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide
SMILESCS(=O)(=O)C1=N[C@](NC(=O)c2ccccc2)(C(Cl)Cl)C(=O)N1
InChIInChI=1S/C12H11Cl2N3O4S/c1-22(20,21)11-15-10(19)12(17-11,9(13)14)16-8(18)7-5-3-2-4-6-7/h2-6,9H,1H3,(H,16,18)(H,15,17,19)/t12-/m1/s1
InChIKeyMFXRWCQVNIMQKS-GFCCVEGCSA-N
MW364.21 g/mol
LogP0.45
Rot. Bonds3

About N-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide

N-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide (PubChem CID 98207075) has the molecular formula C12H11Cl2N3O4S and a molecular weight of 364.21 g/mol. Its IUPAC name is N-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide
PubChem CID98207075
Molecular FormulaC12H11Cl2N3O4S
Molecular Weight364.21 g/mol
Exact Mass362.98
IUPAC NameN-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide
SMILESCS(=O)(=O)C1=N[C@](NC(=O)c2ccccc2)(C(Cl)Cl)C(=O)N1
InChIInChI=1S/C12H11Cl2N3O4S/c1-22(20,21)11-15-10(19)12(17-11,9(13)14)16-8(18)7-5-3-2-4-6-7/h2-6,9H,1H3,(H,16,18)(H,15,17,19)/t12-/m1/s1
InChIKeyMFXRWCQVNIMQKS-GFCCVEGCSA-N
XLogP0.45
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4R)-4-(dichloromethyl)-2-(4-methylphenyl)-5-oxo-1H-imidazol-4-yl]benzamide
CID 98209179
N-[(4R)-2-amino-4-(dichloromethyl)-5-oxo-1H-imidazol-4-yl]benzamide
CID 98209137
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-[(4R)-5-amino-4-(dichloromethyl)-2-methylsulfonylimidazol-4-yl]benzamide
CID 98209154
N-methylbenzamide;sulfuryl dichloride
CID 158851255
N-(methylsulfonylmethyl)benzamide
CID 66878080
lithium;hydride;N-methylbenzamide
CID 173287348
N-[2,2-dichloro-1-(methylamino)ethyl]benzamide
CID 10868605
N-methylbenzamide
CID 11954
N-(6-oxo-4-sulfanyl-1H-pyrimidin-5-yl)benzamide
CID 45086799

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide?
The IUPAC name of N-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide (CID 98207075) is N-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide.
What is the SMILES notation for N-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide?
The canonical SMILES for N-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide is CS(=O)(=O)C1=N[C@](NC(=O)c2ccccc2)(C(Cl)Cl)C(=O)N1.
What is the InChIKey of N-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide?
The InChIKey is MFXRWCQVNIMQKS-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H11Cl2N3O4S/c1-22(20,21)11-15-10(19)12(17-11,9(13)14)16-8(18)7-5-3-2-4-6-7/h2-6,9H,1H3,(H,16,18)(H,15,17,19)/t12-/m1/s1.
What are the key properties of N-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide?
N-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide has a molecular weight of 364.21 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(dichloromethyl)-2-methylsulfonyl-5-oxo-1H-imidazol-4-yl]benzamide is sourced from PubChem (CID 98207075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).