N,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide

C21H33N3O6S2 — CID 162365431

IUPACN,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[C@H](OC)C3)C2)cc1
InChIInChI=1S/C21H33N3O6S2/c1-4-23(5-2)31(26,27)19-8-10-20(11-9-19)32(28,29)24-13-6-7-17(15-24)21(25)22-14-12-18(16-22)30-3/h8-11,17-18H,4-7,12-16H2,1-3H3/t17-,18+/m1/s1
InChIKeyDCRHPONXUWJEFM-MSOLQXFVSA-N
MW487.64 g/mol
LogP1.37
Rot. Bonds8

About N,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide

N,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 162365431) has the molecular formula C21H33N3O6S2 and a molecular weight of 487.64 g/mol. Its IUPAC name is N,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID162365431
Molecular FormulaC21H33N3O6S2
Molecular Weight487.64 g/mol
Exact Mass487.18
IUPAC NameN,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[C@H](OC)C3)C2)cc1
InChIInChI=1S/C21H33N3O6S2/c1-4-23(5-2)31(26,27)19-8-10-20(11-9-19)32(28,29)24-13-6-7-17(15-24)21(25)22-14-12-18(16-22)30-3/h8-11,17-18H,4-7,12-16H2,1-3H3/t17-,18+/m1/s1
InChIKeyDCRHPONXUWJEFM-MSOLQXFVSA-N
XLogP1.37
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
CID 162365407
(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-N-(4-methoxycyclohexyl)piperidine-3-carboxamide
CID 162365381
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-N-(oxetan-3-yl)piperidine-3-carboxamide
CID 162365284
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
methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40899596
methyl 1-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40947352
(3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide
CID 162365497
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide (CID 162365431) is N,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[C@H](OC)C3)C2)cc1.
What is the InChIKey of N,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is DCRHPONXUWJEFM-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H33N3O6S2/c1-4-23(5-2)31(26,27)19-8-10-20(11-9-19)32(28,29)24-13-6-7-17(15-24)21(25)22-14-12-18(16-22)30-3/h8-11,17-18H,4-7,12-16H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of N,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
N,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 487.64 g/mol, XLogP of 1.37, 8 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-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 162365431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).