[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone

C20H31N3O3S — CID 119409749

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CC[C@@H](N)C3)CC2)c1C
InChIInChI=1S/C20H31N3O3S/c1-13-11-14(2)16(4)19(15(13)3)27(25,26)23-9-5-17(6-10-23)20(24)22-8-7-18(21)12-22/h11,17-18H,5-10,12,21H2,1-4H3/t18-/m1/s1
InChIKeyWXKBYCIXGYYAHY-GOSISDBHSA-N
MW393.55 g/mol
LogP1.88
Rot. Bonds3

About [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone

[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 119409749) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID119409749
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CC[C@@H](N)C3)CC2)c1C
InChIInChI=1S/C20H31N3O3S/c1-13-11-14(2)16(4)19(15(13)3)27(25,26)23-9-5-17(6-10-23)20(24)22-8-7-18(21)12-22/h11,17-18H,5-10,12,21H2,1-4H3/t18-/m1/s1
InChIKeyWXKBYCIXGYYAHY-GOSISDBHSA-N
XLogP1.88
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone with MolForge

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 71830284
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119410392
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 6462654
(4-phenylpiperidin-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 39580157
(4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 24667244
N,N-diethyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxamide
CID 34217987
cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110797136
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 119409417
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-3-amine
CID 43605392
[4-(3-methylphenyl)piperazin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 24542911
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 17478504
N-ethyl-2-[4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]acetamide
CID 55567566

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone (CID 119409749) is [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone is Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CC[C@@H](N)C3)CC2)c1C.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is WXKBYCIXGYYAHY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-13-11-14(2)16(4)19(15(13)3)27(25,26)23-9-5-17(6-10-23)20(24)22-8-7-18(21)12-22/h11,17-18H,5-10,12,21H2,1-4H3/t18-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 393.55 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 119409749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).