N-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide

C20H33N3O2S — CID 70704856

IUPACN-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)[C@@H]1CN(C2CCN(Cc3ccccc3)CC2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C20H33N3O2S/c1-16(2)19-14-23(15-20(19)21-26(3,24)25)18-9-11-22(12-10-18)13-17-7-5-4-6-8-17/h4-8,16,18-21H,9-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyZABKKMFXKILZLV-VQTJNVASSA-N
MW379.57 g/mol
LogP2.16
Rot. Bonds6

About N-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 70704856) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
PubChem CID70704856
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC NameN-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)[C@@H]1CN(C2CCN(Cc3ccccc3)CC2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C20H33N3O2S/c1-16(2)19-14-23(15-20(19)21-26(3,24)25)18-9-11-22(12-10-18)13-17-7-5-4-6-8-17/h4-8,16,18-21H,9-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyZABKKMFXKILZLV-VQTJNVASSA-N
XLogP2.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine
CID 130914689
N-(1,4-dibenzylpiperazin-2-yl)methanesulfonamide
CID 68604895
1-(1-benzylpiperidin-4-yl)-N-ethylethanamine
CID 63854656
1-benzyl-3-propan-2-ylpiperidin-4-ol
CID 23003711
1-(1-benzylpiperidin-4-yl)-4-tert-butylpiperazine
CID 68898535
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
1-(1-benzylpiperidin-4-yl)-4-[(2R)-butan-2-yl]piperazine
CID 796148
1-benzyl-4-(3-methylpiperidin-1-yl)piperidine
CID 2846252
1-(1-benzylpiperidin-4-yl)-3,6-dihydro-2H-pyridine
CID 141068569
1-benzyl-4-methylpiperidin-3-ol;methanesulfonic acid
CID 87886924
1-(1-benzylpiperidin-4-yl)-4-(2-iodopropan-2-yl)piperazine
CID 163881798
1-benzyl-4-(dimethylsulfamoylamino)piperidine
CID 11044707

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide (CID 70704856) is N-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide is CC(C)[C@@H]1CN(C2CCN(Cc3ccccc3)CC2)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is ZABKKMFXKILZLV-VQTJNVASSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-16(2)19-14-23(15-20(19)21-26(3,24)25)18-9-11-22(12-10-18)13-17-7-5-4-6-8-17/h4-8,16,18-21H,9-15H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 379.57 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1-benzylpiperidin-4-yl)-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 70704856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).