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

C20H31N3O7S3 — CID 162365407

IUPAC4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCS(=O)(=O)CC3)C2)cc1
InChIInChI=1S/C20H31N3O7S3/c1-3-22(4-2)32(27,28)18-7-9-19(10-8-18)33(29,30)23-11-5-6-17(16-23)20(24)21-12-14-31(25,26)15-13-21/h7-10,17H,3-6,11-16H2,1-2H3/t17-/m1/s1
InChIKeySZNPVEKFGQPLSH-QGZVFWFLSA-N
MW521.68 g/mol
LogP0.37
Rot. Bonds7

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

4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide (PubChem CID 162365407) has the molecular formula C20H31N3O7S3 and a molecular weight of 521.68 g/mol. Its IUPAC name is 4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
PubChem CID162365407
Molecular FormulaC20H31N3O7S3
Molecular Weight521.68 g/mol
Exact Mass521.13
IUPAC Name4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCS(=O)(=O)CC3)C2)cc1
InChIInChI=1S/C20H31N3O7S3/c1-3-22(4-2)32(27,28)18-7-9-19(10-8-18)33(29,30)23-11-5-6-17(16-23)20(24)21-12-14-31(25,26)15-13-21/h7-10,17H,3-6,11-16H2,1-2H3/t17-/m1/s1
InChIKeySZNPVEKFGQPLSH-QGZVFWFLSA-N
XLogP0.37
TPSA129.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 168832180
N,N-diethyl-4-[(3R)-3-(piperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365430
N,N-diethyl-4-[(3R)-3-[4-(trifluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365279
N,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365431
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
N,N-diethyl-4-[3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 168832161
(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-N-(oxetan-3-yl)piperidine-3-carboxamide
CID 162365284
(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-N-(4-methoxycyclohexyl)piperidine-3-carboxamide
CID 162365381
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
morpholin-4-yl-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
CID 16605464
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide (CID 162365407) is 4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCS(=O)(=O)CC3)C2)cc1.
What is the InChIKey of 4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
The InChIKey is SZNPVEKFGQPLSH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H31N3O7S3/c1-3-22(4-2)32(27,28)18-7-9-19(10-8-18)33(29,30)23-11-5-6-17(16-23)20(24)21-12-14-31(25,26)15-13-21/h7-10,17H,3-6,11-16H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide?
4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide has a molecular weight of 521.68 g/mol, XLogP of 0.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 162365407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).