(2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone

C20H22N6O3S — CID 30857755

IUPAC(2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C20H22N6O3S/c1-30(28,29)18-10-6-5-9-17(18)20(27)25-13-11-24(12-14-25)15-19-21-22-23-26(19)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyMARWMWKRVHFAED-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.02
Rot. Bonds5

About (2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone

(2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone (PubChem CID 30857755) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is (2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
PubChem CID30857755
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name(2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C20H22N6O3S/c1-30(28,29)18-10-6-5-9-17(18)20(27)25-13-11-24(12-14-25)15-19-21-22-23-26(19)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyMARWMWKRVHFAED-UHFFFAOYSA-N
XLogP1.02
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone (CID 30857755) is (2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccccc1C(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1.
What is the InChIKey of (2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is MARWMWKRVHFAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-30(28,29)18-10-6-5-9-17(18)20(27)25-13-11-24(12-14-25)15-19-21-22-23-26(19)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3.
What are the key properties of (2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone?
(2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 426.50 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30857755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).