N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide

C21H28N2O4S2 — CID 51686308

IUPACN,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-3-22(4-2)28(24,25)20-12-14-21(15-13-20)29(26,27)23-16-8-11-19(17-23)18-9-6-5-7-10-18/h5-7,9-10,12-15,19H,3-4,8,11,16-17H2,1-2H3/t19-/m0/s1
InChIKeyIGCOAOHWOCTKOC-IBGZPJMESA-N
MW436.60 g/mol
LogP3.29
Rot. Bonds7

About N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide

N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 51686308) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID51686308
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC NameN,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-3-22(4-2)28(24,25)20-12-14-21(15-13-20)29(26,27)23-16-8-11-19(17-23)18-9-6-5-7-10-18/h5-7,9-10,12-15,19H,3-4,8,11,16-17H2,1-2H3/t19-/m0/s1
InChIKeyIGCOAOHWOCTKOC-IBGZPJMESA-N
XLogP3.29
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-4-[(3S)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51686303
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
N-[(2S)-butan-2-yl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51413813
N,N-diethyl-4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 168832166
4-[(3R)-3-cyanopiperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
CID 162365293
1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608668
N,N-diethyl-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 168832180
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
N-[(1R,2R)-2-methylcyclohexyl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51716707
4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide
CID 43816588
methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate
CID 90608691
4-(3-phenylpyrrolidin-1-yl)sulfonylphenol
CID 62133605

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide (CID 51686308) is N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is IGCOAOHWOCTKOC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-3-22(4-2)28(24,25)20-12-14-21(15-13-20)29(26,27)23-16-8-11-19(17-23)18-9-6-5-7-10-18/h5-7,9-10,12-15,19H,3-4,8,11,16-17H2,1-2H3/t19-/m0/s1.
What are the key properties of N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide?
N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 436.60 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 51686308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).