4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide

C21H31F2N3O5S2 — CID 162365417

IUPAC4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1
InChIInChI=1S/C21H31F2N3O5S2/c1-3-25(4-2)32(28,29)18-7-9-19(10-8-18)33(30,31)26-13-5-6-17(16-26)20(27)24-14-11-21(22,23)12-15-24/h7-10,17H,3-6,11-16H2,1-2H3/t17-/m1/s1
InChIKeyLXTNRHJPSKSVRN-QGZVFWFLSA-N
MW507.63 g/mol
LogP2.38
Rot. Bonds7

About 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide

4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide (PubChem CID 162365417) has the molecular formula C21H31F2N3O5S2 and a molecular weight of 507.63 g/mol. Its IUPAC name is 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
PubChem CID162365417
Molecular FormulaC21H31F2N3O5S2
Molecular Weight507.63 g/mol
Exact Mass507.17
IUPAC Name4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1
InChIInChI=1S/C21H31F2N3O5S2/c1-3-25(4-2)32(28,29)18-7-9-19(10-8-18)33(30,31)26-13-5-6-17(16-26)20(27)24-14-11-21(22,23)12-15-24/h7-10,17H,3-6,11-16H2,1-2H3/t17-/m1/s1
InChIKeyLXTNRHJPSKSVRN-QGZVFWFLSA-N
XLogP2.38
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide (CID 162365417) is 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1.
What is the InChIKey of 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
The InChIKey is LXTNRHJPSKSVRN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31F2N3O5S2/c1-3-25(4-2)32(28,29)18-7-9-19(10-8-18)33(30,31)26-13-5-6-17(16-26)20(27)24-14-11-21(22,23)12-15-24/h7-10,17H,3-6,11-16H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide has a molecular weight of 507.63 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 162365417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).