1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine

C25H34N6O3S — CID 3210442

IUPAC1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine
SMILESCOc1ccccc1N1CCN(C(CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C25H34N6O3S/c1-19(2)17-23(30-15-13-29(14-16-30)22-7-5-6-8-24(22)34-4)25-26-27-28-31(25)18-35(32,33)21-11-9-20(3)10-12-21/h5-12,19,23H,13-18H2,1-4H3
InChIKeyNNRAWFCXOJOOIV-UHFFFAOYSA-N
MW498.65 g/mol
LogP3.33
Rot. Bonds9

About 1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine

1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine (PubChem CID 3210442) has the molecular formula C25H34N6O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine
PubChem CID3210442
Molecular FormulaC25H34N6O3S
Molecular Weight498.65 g/mol
Exact Mass498.24
IUPAC Name1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine
SMILESCOc1ccccc1N1CCN(C(CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C25H34N6O3S/c1-19(2)17-23(30-15-13-29(14-16-30)22-7-5-6-8-24(22)34-4)25-26-27-28-31(25)18-35(32,33)21-11-9-20(3)10-12-21/h5-12,19,23H,13-18H2,1-4H3
InChIKeyNNRAWFCXOJOOIV-UHFFFAOYSA-N
XLogP3.33
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine
CID 1446106
1-(2-methoxyphenyl)-4-[3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 43818141
1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
CID 1448880
1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
CID 3210420
1-(2-methoxyphenyl)-4-[(1R)-3-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazine
CID 51685928
furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone
CID 645825
1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 1448828
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine
CID 3210176
1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1448937
2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 656240
1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
CID 3210426
1-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-4-(2-methoxyphenyl)piperazine
CID 51685935

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine (CID 3210442) is 1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine is COc1ccccc1N1CCN(C(CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine?
The InChIKey is NNRAWFCXOJOOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3S/c1-19(2)17-23(30-15-13-29(14-16-30)22-7-5-6-8-24(22)34-4)25-26-27-28-31(25)18-35(32,33)21-11-9-20(3)10-12-21/h5-12,19,23H,13-18H2,1-4H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine?
1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine has a molecular weight of 498.65 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine is sourced from PubChem (CID 3210442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).