1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride

C12H15ClF2N2O3S — CID 114611604

IUPAC1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride
SMILESCN(CC(F)F)C(=O)c1cc(S(=O)(=O)Cl)cn1C1CCC1
InChIInChI=1S/C12H15ClF2N2O3S/c1-16(7-11(14)15)12(18)10-5-9(21(13,19)20)6-17(10)8-3-2-4-8/h5-6,8,11H,2-4,7H2,1H3
InChIKeyOYDVUGBBORYGEK-UHFFFAOYSA-N
MW340.78 g/mol
LogP2.48
Rot. Bonds5

About 1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride

1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride (PubChem CID 114611604) has the molecular formula C12H15ClF2N2O3S and a molecular weight of 340.78 g/mol. Its IUPAC name is 1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride.

Molecular Properties

Compound Name1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride
PubChem CID114611604
Molecular FormulaC12H15ClF2N2O3S
Molecular Weight340.78 g/mol
Exact Mass340.05
IUPAC Name1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride
SMILESCN(CC(F)F)C(=O)c1cc(S(=O)(=O)Cl)cn1C1CCC1
InChIInChI=1S/C12H15ClF2N2O3S/c1-16(7-11(14)15)12(18)10-5-9(21(13,19)20)6-17(10)8-3-2-4-8/h5-6,8,11H,2-4,7H2,1H3
InChIKeyOYDVUGBBORYGEK-UHFFFAOYSA-N
XLogP2.48
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride?
The IUPAC name of 1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride (CID 114611604) is 1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride.
What is the SMILES notation for 1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride?
The canonical SMILES for 1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride is CN(CC(F)F)C(=O)c1cc(S(=O)(=O)Cl)cn1C1CCC1.
What is the InChIKey of 1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride?
The InChIKey is OYDVUGBBORYGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2O3S/c1-16(7-11(14)15)12(18)10-5-9(21(13,19)20)6-17(10)8-3-2-4-8/h5-6,8,11H,2-4,7H2,1H3.
What are the key properties of 1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride?
1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride has a molecular weight of 340.78 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-5-[2,2-difluoroethyl(methyl)carbamoyl]pyrrole-3-sulfonyl chloride is sourced from PubChem (CID 114611604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).