1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide

C13H22F2N2O3S — CID 75471172

IUPAC1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)C1CCN(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H22F2N2O3S/c1-2-16-21(19,20)11-5-8-17(9-11)12(18)10-3-6-13(14,15)7-4-10/h10-11,16H,2-9H2,1H3
InChIKeyKWQOTPUUBCNUAS-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.35
Rot. Bonds4

About 1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide

1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide (PubChem CID 75471172) has the molecular formula C13H22F2N2O3S and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide
PubChem CID75471172
Molecular FormulaC13H22F2N2O3S
Molecular Weight324.39 g/mol
Exact Mass324.13
IUPAC Name1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)C1CCN(C(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H22F2N2O3S/c1-2-16-21(19,20)11-5-8-17(9-11)12(18)10-3-6-13(14,15)7-4-10/h10-11,16H,2-9H2,1H3
InChIKeyKWQOTPUUBCNUAS-UHFFFAOYSA-N
XLogP1.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide?
The IUPAC name of 1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide (CID 75471172) is 1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide?
The canonical SMILES for 1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide is CCNS(=O)(=O)C1CCN(C(=O)C2CCC(F)(F)CC2)C1.
What is the InChIKey of 1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide?
The InChIKey is KWQOTPUUBCNUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O3S/c1-2-16-21(19,20)11-5-8-17(9-11)12(18)10-3-6-13(14,15)7-4-10/h10-11,16H,2-9H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide?
1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide has a molecular weight of 324.39 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexanecarbonyl)-N-ethylpyrrolidine-3-sulfonamide is sourced from PubChem (CID 75471172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).