[3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone

C25H24N6O3S — CID 166373975

IUPAC[3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1cccc(-c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4-c4nn[nH]n4)CC3)c2)c1
InChIInChI=1S/C25H24N6O3S/c1-18-6-4-7-19(16-18)20-8-5-9-21(17-20)25(32)30-12-14-31(15-13-30)35(33,34)23-11-3-2-10-22(23)24-26-28-29-27-24/h2-11,16-17H,12-15H2,1H3,(H,26,27,28,29)
InChIKeyFPYFLBXPOOCSKU-UHFFFAOYSA-N
MW488.57 g/mol
LogP2.99
Rot. Bonds5

About [3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone

[3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 166373975) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is [3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID166373975
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name[3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1cccc(-c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4-c4nn[nH]n4)CC3)c2)c1
InChIInChI=1S/C25H24N6O3S/c1-18-6-4-7-19(16-18)20-8-5-9-21(17-20)25(32)30-12-14-31(15-13-30)35(33,34)23-11-3-2-10-22(23)24-26-28-29-27-24/h2-11,16-17H,12-15H2,1H3,(H,26,27,28,29)
InChIKeyFPYFLBXPOOCSKU-UHFFFAOYSA-N
XLogP2.99
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4812279
(3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110798274
[3-(3-methylphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71690161
morpholin-4-yl-[3-(2H-tetrazol-5-yl)phenyl]methanone
CID 60667374
2H-benzotriazol-5-yl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 24535867
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108
(3-methylphenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110294263
[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 8799910
N-cyclopentyl-4-(3-methylbenzoyl)piperazine-1-sulfonamide
CID 110632659
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methylphenyl)methanone
CID 26869057
1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 166373975) is [3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone is Cc1cccc(-c2cccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4-c4nn[nH]n4)CC3)c2)c1.
What is the InChIKey of [3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is FPYFLBXPOOCSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-18-6-4-7-19(16-18)20-8-5-9-21(17-20)25(32)30-12-14-31(15-13-30)35(33,34)23-11-3-2-10-22(23)24-26-28-29-27-24/h2-11,16-17H,12-15H2,1H3,(H,26,27,28,29).
What are the key properties of [3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone?
[3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 488.57 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylphenyl)phenyl]-[4-[2-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 166373975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).