N,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide

C21H31N3O6S2 — CID 162365432

IUPACN,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC4(COC4)C3)C2)cc1
InChIInChI=1S/C21H31N3O6S2/c1-3-23(4-2)31(26,27)18-7-9-19(10-8-18)32(28,29)24-11-5-6-17(12-24)20(25)22-13-21(14-22)15-30-16-21/h7-10,17H,3-6,11-16H2,1-2H3/t17-/m1/s1
InChIKeyUZNLKMQCYKJJCQ-QGZVFWFLSA-N
MW485.63 g/mol
LogP0.98
Rot. Bonds7

About N,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide

N,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 162365432) has the molecular formula C21H31N3O6S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is N,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID162365432
Molecular FormulaC21H31N3O6S2
Molecular Weight485.63 g/mol
Exact Mass485.17
IUPAC NameN,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC4(COC4)C3)C2)cc1
InChIInChI=1S/C21H31N3O6S2/c1-3-23(4-2)31(26,27)18-7-9-19(10-8-18)32(28,29)24-11-5-6-17(12-24)20(25)22-13-21(14-22)15-30-16-21/h7-10,17H,3-6,11-16H2,1-2H3/t17-/m1/s1
InChIKeyUZNLKMQCYKJJCQ-QGZVFWFLSA-N
XLogP0.98
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-4-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 92463235
Oxphos-IN-1
CID 162365284
N,N-diethyl-4-[(3R)-3-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365377
N,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365390
(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 162365409
4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
CID 162365417
N,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365431
tert-butyl 2-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 162365454
4-[(3R)-3-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
CID 162365501
N,N-diethyl-4-[(3R)-3-(4-methoxypiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365511
tert-butyl 6-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 166632358
N,N-diethyl-4-[(3R)-3-[(3R)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365317

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide (CID 162365432) is N,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC4(COC4)C3)C2)cc1.
What is the InChIKey of N,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is UZNLKMQCYKJJCQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31N3O6S2/c1-3-23(4-2)31(26,27)18-7-9-19(10-8-18)32(28,29)24-11-5-6-17(12-24)20(25)22-13-21(14-22)15-30-16-21/h7-10,17H,3-6,11-16H2,1-2H3/t17-/m1/s1.
What are the key properties of N,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide?
N,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 485.63 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3R)-3-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 162365432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).