4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N-propan-2-ylbenzenesulfonamide

C20H29F2N3O5S2 — CID 162365510

IUPAC4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1
InChIInChI=1S/C20H29F2N3O5S2/c1-15(2)23-31(27,28)17-5-7-18(8-6-17)32(29,30)25-11-3-4-16(14-25)19(26)24-12-9-20(21,22)10-13-24/h5-8,15-16,23H,3-4,9-14H2,1-2H3/t16-/m1/s1
InChIKeyIFBQOFMRNDLESG-MRXNPFEDSA-N
MW493.60 g/mol
LogP2.03
Rot. Bonds6

About 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N-propan-2-ylbenzenesulfonamide

4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 162365510) has the molecular formula C20H29F2N3O5S2 and a molecular weight of 493.60 g/mol. Its IUPAC name is 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N-propan-2-ylbenzenesulfonamide
PubChem CID162365510
Molecular FormulaC20H29F2N3O5S2
Molecular Weight493.60 g/mol
Exact Mass493.15
IUPAC Name4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1
InChIInChI=1S/C20H29F2N3O5S2/c1-15(2)23-31(27,28)17-5-7-18(8-6-17)32(29,30)25-11-3-4-16(14-25)19(26)24-12-9-20(21,22)10-13-24/h5-8,15-16,23H,3-4,9-14H2,1-2H3/t16-/m1/s1
InChIKeyIFBQOFMRNDLESG-MRXNPFEDSA-N
XLogP2.03
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.03
H-Bond Donors ≤ 51
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-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N-propan-2-ylbenzenesulfonamide (CID 162365510) is 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=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-propan-2-ylbenzenesulfonamide?
The InChIKey is IFBQOFMRNDLESG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29F2N3O5S2/c1-15(2)23-31(27,28)17-5-7-18(8-6-17)32(29,30)25-11-3-4-16(14-25)19(26)24-12-9-20(21,22)10-13-24/h5-8,15-16,23H,3-4,9-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N-propan-2-ylbenzenesulfonamide?
4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 493.60 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 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-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 162365510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).