[(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone

C20H21N5O3S — CID 24992207

IUPAC[(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C20H21N5O3S/c1-15-14-24(20(26)17-5-3-2-4-6-17)11-12-25(15)29(27,28)18-9-7-16(8-10-18)19-13-21-23-22-19/h2-10,13,15H,11-12,14H2,1H3,(H,21,22,23)/t15-/m1/s1
InChIKeyUHLOETLDBLZNJW-OAHLLOKOSA-N
MW411.49 g/mol
LogP2.01
Rot. Bonds4

About [(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone

[(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone (PubChem CID 24992207) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is [(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone
PubChem CID24992207
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name[(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C20H21N5O3S/c1-15-14-24(20(26)17-5-3-2-4-6-17)11-12-25(15)29(27,28)18-9-7-16(8-10-18)19-13-21-23-22-19/h2-10,13,15H,11-12,14H2,1H3,(H,21,22,23)/t15-/m1/s1
InChIKeyUHLOETLDBLZNJW-OAHLLOKOSA-N
XLogP2.01
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylbenzenesulfonyl)-4-(5-phenyl-1H-pyrazole-3-carbonyl)piperazine
CID 8889263
N-Benzyl-N-(1H-pyrazol-3-ylmethyl)-2-(toluene-4-sulfonylamino)-benzamide
CID 44328272
4-(dimethylsulfamoyl)-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 4172772
N-benzyl-4-(phenylsulfamoyl)-N-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methyl]benzamide
CID 168279052
N-benzyl-N-[(1-benzyltriazol-4-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 168280187
N-benzyl-N-[2-(1-benzyltriazol-4-yl)ethyl]-4-(phenylsulfamoyl)benzamide
CID 168292807
N-[4-(5-phenyl-1H-1,2,3-triazol-1-yl)phenyl]-4-(piperidine-1-sulfonyl)benzamide
CID 5109873
[4-(benzenesulfonyl)piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 17412557
N-[(S)-(1-{2-Oxo-2-[(3-Sulfanylpropyl)amino]ethyl}-1h-1,2,3-Triazol-5-Yl)(Phenyl)methyl]-4-Sulfamoylbenzamide
CID 51371085
N-[4-(5-phenyl-1H-1,2,3-triazol-1-yl)phenyl]-4-(pyrrolidine-1-sulfonyl)benzamide
CID 3355867
4-(Diethylsulfamoyl)-N-[4-(5-phenyl-1H-1,2,3-triazol-1-YL)phenyl]benzamide
CID 5112794
4-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}benzenesulfonamide
CID 56738390

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone (CID 24992207) is [(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of [(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone?
The InChIKey is UHLOETLDBLZNJW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-15-14-24(20(26)17-5-3-2-4-6-17)11-12-25(15)29(27,28)18-9-7-16(8-10-18)19-13-21-23-22-19/h2-10,13,15H,11-12,14H2,1H3,(H,21,22,23)/t15-/m1/s1.
What are the key properties of [(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone?
[(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone has a molecular weight of 411.49 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24992207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).