[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone

C20H21N5O3S — CID 31769999

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone
SMILESO=C(c1cn(Cc2ccccc2)nn1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H21N5O3S/c26-20(19-16-24(22-21-19)15-17-7-3-1-4-8-17)23-11-13-25(14-12-23)29(27,28)18-9-5-2-6-10-18/h1-10,16H,11-15H2
InChIKeyDWPXXDORKBTIGW-UHFFFAOYSA-N
MW411.49 g/mol
LogP1.47
Rot. Bonds5

About [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone (PubChem CID 31769999) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone
PubChem CID31769999
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone
SMILESO=C(c1cn(Cc2ccccc2)nn1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H21N5O3S/c26-20(19-16-24(22-21-19)15-17-7-3-1-4-8-17)23-11-13-25(14-12-23)29(27,28)18-9-5-2-6-10-18/h1-10,16H,11-15H2
InChIKeyDWPXXDORKBTIGW-UHFFFAOYSA-N
XLogP1.47
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone
CID 162666164
(1-benzyltriazol-4-yl)-piperazin-1-ylmethanone
CID 119402143
1-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021758
(4-benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
(1-benzyltriazol-4-yl)-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 86903514
1-benzyltriazole-4-carbonyl chloride
CID 87720228
(1-benzyltriazol-4-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545055
2-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 39487776
[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone
CID 55561349
(1-benzyltriazol-4-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119623754
(1-benzyltriazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886791

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone (CID 31769999) is [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone is O=C(c1cn(Cc2ccccc2)nn1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone?
The InChIKey is DWPXXDORKBTIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c26-20(19-16-24(22-21-19)15-17-7-3-1-4-8-17)23-11-13-25(14-12-23)29(27,28)18-9-5-2-6-10-18/h1-10,16H,11-15H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone has a molecular weight of 411.49 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone is sourced from PubChem (CID 31769999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).