1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride

C13H13Cl2FN2O2S — CID 107885619

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
SMILESCC(C)c1nc(S(=O)(=O)Cl)cn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H13Cl2FN2O2S/c1-8(2)13-17-12(21(15,19)20)7-18(13)6-9-3-4-10(14)11(16)5-9/h3-5,7-8H,6H2,1-2H3
InChIKeyZXGRHFLDPSIKSF-UHFFFAOYSA-N
MW351.23 g/mol
LogP3.77
Rot. Bonds4

About 1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride

1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride (PubChem CID 107885619) has the molecular formula C13H13Cl2FN2O2S and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
PubChem CID107885619
Molecular FormulaC13H13Cl2FN2O2S
Molecular Weight351.23 g/mol
Exact Mass350.01
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
SMILESCC(C)c1nc(S(=O)(=O)Cl)cn1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H13Cl2FN2O2S/c1-8(2)13-17-12(21(15,19)20)7-18(13)6-9-3-4-10(14)11(16)5-9/h3-5,7-8H,6H2,1-2H3
InChIKeyZXGRHFLDPSIKSF-UHFFFAOYSA-N
XLogP3.77
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 81337314
1-[(4-chloro-3-fluorophenyl)methyl]imidazole-4-sulfonyl chloride
CID 107885615
1-(2-fluoroethyl)-2-propan-2-ylimidazole-4-sulfonyl chloride
CID 80695280
1-[(3,4-dichlorophenyl)methyl]-4-ethyl-2-propan-2-ylimidazole
CID 58460171
2-propan-2-yl-1-prop-2-enylimidazole-4-sulfonyl chloride
CID 82911278
1-[(2,5-difluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 81336915
1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
CID 82912732
1-[2-(2-methylpropoxy)ethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
CID 106455703
1-[(2-chloro-4-methylphenyl)methyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 106871058
1-[(4-chloro-3-fluorophenyl)methyl]pyrazole-4-sulfonamide
CID 107889713
1-[(4-chloro-2-fluorophenyl)methyl]-2-methylimidazole-4-sulfonyl chloride
CID 114857558
1-[2-(carbamoylamino)-2-oxoethyl]-2-propan-2-ylimidazole-4-sulfonyl chloride
CID 82913411

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride (CID 107885619) is 1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride is CC(C)c1nc(S(=O)(=O)Cl)cn1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
The InChIKey is ZXGRHFLDPSIKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN2O2S/c1-8(2)13-17-12(21(15,19)20)7-18(13)6-9-3-4-10(14)11(16)5-9/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride?
1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride has a molecular weight of 351.23 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 107885619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).