1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine

C25H34N6O2S — CID 3210420

IUPAC1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C25H34N6O2S/c1-18(2)24(30-15-13-29(14-16-30)23-8-6-7-20(4)21(23)5)25-26-27-28-31(25)17-34(32,33)22-11-9-19(3)10-12-22/h6-12,18,24H,13-17H2,1-5H3
InChIKeyNQKWJRUBZKASSB-UHFFFAOYSA-N
MW482.65 g/mol
LogP3.55
Rot. Bonds7

About 1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine

1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine (PubChem CID 3210420) has the molecular formula C25H34N6O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
PubChem CID3210420
Molecular FormulaC25H34N6O2S
Molecular Weight482.65 g/mol
Exact Mass482.25
IUPAC Name1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C25H34N6O2S/c1-18(2)24(30-15-13-29(14-16-30)23-8-6-7-20(4)21(23)5)25-26-27-28-31(25)17-34(32,33)22-11-9-19(3)10-12-22/h6-12,18,24H,13-17H2,1-5H3
InChIKeyNQKWJRUBZKASSB-UHFFFAOYSA-N
XLogP3.55
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 1448828
1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
CID 3210426
4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholine
CID 1431626
1-[(1R)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(2,3-dimethylphenyl)piperazine
CID 1446057
2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 3192089
1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine
CID 3210442
1-(2,3-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209279
1-(2,3-dimethylphenyl)-4-[(R)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine
CID 7388589
1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine
CID 3768240
1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
CID 1448880
2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 656240
1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1448937

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine (CID 3210420) is 1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine is Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(c3cccc(C)c3C)CC2)cc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine?
The InChIKey is NQKWJRUBZKASSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2S/c1-18(2)24(30-15-13-29(14-16-30)23-8-6-7-20(4)21(23)5)25-26-27-28-31(25)17-34(32,33)22-11-9-19(3)10-12-22/h6-12,18,24H,13-17H2,1-5H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine?
1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine has a molecular weight of 482.65 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine is sourced from PubChem (CID 3210420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).