1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride

C13H13ClF2N2O2S — CID 114932918

IUPAC1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride
SMILESCCCc1nc(S(=O)(=O)Cl)cn1Cc1c(F)cccc1F
InChIInChI=1S/C13H13ClF2N2O2S/c1-2-4-12-17-13(21(14,19)20)8-18(12)7-9-10(15)5-3-6-11(9)16/h3,5-6,8H,2,4,7H2,1H3
InChIKeyUWXUQRVDOYHHQP-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.09
Rot. Bonds5

About 1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride

1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride (PubChem CID 114932918) has the molecular formula C13H13ClF2N2O2S and a molecular weight of 334.78 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride
PubChem CID114932918
Molecular FormulaC13H13ClF2N2O2S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride
SMILESCCCc1nc(S(=O)(=O)Cl)cn1Cc1c(F)cccc1F
InChIInChI=1S/C13H13ClF2N2O2S/c1-2-4-12-17-13(21(14,19)20)8-18(12)7-9-10(15)5-3-6-11(9)16/h3,5-6,8H,2,4,7H2,1H3
InChIKeyUWXUQRVDOYHHQP-UHFFFAOYSA-N
XLogP3.09
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride (CID 114932918) is 1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride is CCCc1nc(S(=O)(=O)Cl)cn1Cc1c(F)cccc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride?
The InChIKey is UWXUQRVDOYHHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O2S/c1-2-4-12-17-13(21(14,19)20)8-18(12)7-9-10(15)5-3-6-11(9)16/h3,5-6,8H,2,4,7H2,1H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride?
1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride has a molecular weight of 334.78 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-2-propylimidazole-4-sulfonyl chloride is sourced from PubChem (CID 114932918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).