(3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine

C23H29N3O2S — CID 42095534

IUPAC(3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine
SMILESCN(C)S(=O)(=O)NC[C@@H]1CCCN(Cc2ccccc2C#Cc2ccccc2)C1
InChIInChI=1S/C23H29N3O2S/c1-25(2)29(27,28)24-17-21-11-8-16-26(18-21)19-23-13-7-6-12-22(23)15-14-20-9-4-3-5-10-20/h3-7,9-10,12-13,21,24H,8,11,16-19H2,1-2H3/t21-/m0/s1
InChIKeyAXDVWRVTTHMILJ-NRFANRHFSA-N
MW411.57 g/mol
LogP2.69
Rot. Bonds6

About (3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine

(3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine (PubChem CID 42095534) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is (3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name(3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine
PubChem CID42095534
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name(3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine
SMILESCN(C)S(=O)(=O)NC[C@@H]1CCCN(Cc2ccccc2C#Cc2ccccc2)C1
InChIInChI=1S/C23H29N3O2S/c1-25(2)29(27,28)24-17-21-11-8-16-26(18-21)19-23-13-7-6-12-22(23)15-14-20-9-4-3-5-10-20/h3-7,9-10,12-13,21,24H,8,11,16-19H2,1-2H3/t21-/m0/s1
InChIKeyAXDVWRVTTHMILJ-NRFANRHFSA-N
XLogP2.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[[ethyl(methyl)sulfamoyl]amino]methyl]-1-[(2-fluorophenyl)methyl]piperidine
CID 56750737
N-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 26329221
3-[(dimethylsulfamoylamino)methyl]-1-[[5-(methoxymethyl)furan-2-yl]methyl]piperidine
CID 45210868
N-[(1-benzylpiperidin-3-yl)methyl]ethanesulfonamide
CID 47454552
N-[[(3R)-1-benzylpiperidin-3-yl]methyl]propane-1-sulfonamide
CID 94816598
1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95228427
N-[[(3S)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyacetamide
CID 95213607
3-[2-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-amine
CID 106588436
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278
N-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methyl]-1-phenylmethanesulfonamide
CID 72910147
2-[2-[[3-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]acetohydrazide
CID 115465497
1-[1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]-N-methylmethanamine
CID 61206348

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine?
The IUPAC name of (3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine (CID 42095534) is (3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine.
What is the SMILES notation for (3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine?
The canonical SMILES for (3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine is CN(C)S(=O)(=O)NC[C@@H]1CCCN(Cc2ccccc2C#Cc2ccccc2)C1.
What is the InChIKey of (3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine?
The InChIKey is AXDVWRVTTHMILJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-25(2)29(27,28)24-17-21-11-8-16-26(18-21)19-23-13-7-6-12-22(23)15-14-20-9-4-3-5-10-20/h3-7,9-10,12-13,21,24H,8,11,16-19H2,1-2H3/t21-/m0/s1.
What are the key properties of (3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine?
(3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine has a molecular weight of 411.57 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine is sourced from PubChem (CID 42095534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).