1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine

C23H30N6O4S — CID 655693

IUPAC1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCOc1cccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)c1OC
InChIInChI=1S/C23H30N6O4S/c1-17-8-10-18(11-9-17)34(30,31)16-29-23(24-25-26-29)21(28-14-12-27(2)13-15-28)19-6-5-7-20(32-3)22(19)33-4/h5-11,21H,12-16H2,1-4H3
InChIKeyQSXMRQTXNJSLKW-UHFFFAOYSA-N
MW486.60 g/mol
LogP1.77
Rot. Bonds8

About 1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine

1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine (PubChem CID 655693) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine
PubChem CID655693
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC Name1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCOc1cccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)c1OC
InChIInChI=1S/C23H30N6O4S/c1-17-8-10-18(11-9-17)34(30,31)16-29-23(24-25-26-29)21(28-14-12-27(2)13-15-28)19-6-5-7-20(32-3)22(19)33-4/h5-11,21H,12-16H2,1-4H3
InChIKeyQSXMRQTXNJSLKW-UHFFFAOYSA-N
XLogP1.77
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclopentyl-piperazine
CID 6602633
1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-ylmethyl]-piperazine
CID 645667
4-{(2-Methoxy-phenyl)-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-methyl}-thiomorpholine
CID 651210
1-Benzyl-4-{(4-methoxy-phenyl)-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-methyl}-piperazine
CID 3207266
1-[(1-cyclohexyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360437
1-[(1-cyclopentyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360443
1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360449
1-[(1-tert-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360454
1-Benzyl-4-[(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine
CID 3210387
1-[(1-Cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 3216034
1-[(1-Benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-cyclopentylpiperazine
CID 650183
1-[(2,3-Dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 3209902

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine (CID 655693) is 1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine is COc1cccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine?
The InChIKey is QSXMRQTXNJSLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-17-8-10-18(11-9-17)34(30,31)16-29-23(24-25-26-29)21(28-14-12-27(2)13-15-28)19-6-5-7-20(32-3)22(19)33-4/h5-11,21H,12-16H2,1-4H3.
What are the key properties of 1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine?
1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine has a molecular weight of 486.60 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 655693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).