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

C22H33F2N3O5S2 — CID 162365487

IUPAC4-[(3R)-3-[4-(difluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(C(F)F)CC3)C2)cc1
InChIInChI=1S/C22H33F2N3O5S2/c1-3-26(4-2)33(29,30)19-7-9-20(10-8-19)34(31,32)27-13-5-6-18(16-27)22(28)25-14-11-17(12-15-25)21(23)24/h7-10,17-18,21H,3-6,11-16H2,1-2H3/t18-/m1/s1
InChIKeyJWHUXTBRLFUPAN-GOSISDBHSA-N
MW521.65 g/mol
LogP2.62
Rot. Bonds8

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

4-[(3R)-3-[4-(difluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide (PubChem CID 162365487) has the molecular formula C22H33F2N3O5S2 and a molecular weight of 521.65 g/mol. Its IUPAC name is 4-[(3R)-3-[4-(difluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3R)-3-[4-(difluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
PubChem CID162365487
Molecular FormulaC22H33F2N3O5S2
Molecular Weight521.65 g/mol
Exact Mass521.18
IUPAC Name4-[(3R)-3-[4-(difluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(C(F)F)CC3)C2)cc1
InChIInChI=1S/C22H33F2N3O5S2/c1-3-26(4-2)33(29,30)19-7-9-20(10-8-19)34(31,32)27-13-5-6-18(16-27)22(28)25-14-11-17(12-15-25)21(23)24/h7-10,17-18,21H,3-6,11-16H2,1-2H3/t18-/m1/s1
InChIKeyJWHUXTBRLFUPAN-GOSISDBHSA-N
XLogP2.62
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 52.62
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-(difluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(3R)-3-[4-(difluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide (CID 162365487) is 4-[(3R)-3-[4-(difluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(3R)-3-[4-(difluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(3R)-3-[4-(difluoromethyl)piperidine-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(C(F)F)CC3)C2)cc1.
What is the InChIKey of 4-[(3R)-3-[4-(difluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
The InChIKey is JWHUXTBRLFUPAN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H33F2N3O5S2/c1-3-26(4-2)33(29,30)19-7-9-20(10-8-19)34(31,32)27-13-5-6-18(16-27)22(28)25-14-11-17(12-15-25)21(23)24/h7-10,17-18,21H,3-6,11-16H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-[(3R)-3-[4-(difluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
4-[(3R)-3-[4-(difluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide has a molecular weight of 521.65 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[4-(difluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 162365487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).