1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine

C25H27N7O2S — CID 3768240

IUPAC1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H27N7O2S/c1-20-9-11-23(12-10-20)35(33,34)19-32-25(27-28-29-32)24(21-6-5-13-26-18-21)31-16-14-30(15-17-31)22-7-3-2-4-8-22/h2-13,18,24H,14-17,19H2,1H3
InChIKeyXTRWGJFXBICPMY-UHFFFAOYSA-N
MW489.61 g/mol
LogP2.72
Rot. Bonds7

About 1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine

1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine (PubChem CID 3768240) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is 1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine
PubChem CID3768240
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC Name1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H27N7O2S/c1-20-9-11-23(12-10-20)35(33,34)19-32-25(27-28-29-32)24(21-6-5-13-26-18-21)31-16-14-30(15-17-31)22-7-3-2-4-8-22/h2-13,18,24H,14-17,19H2,1H3
InChIKeyXTRWGJFXBICPMY-UHFFFAOYSA-N
XLogP2.72
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
1-[(S)-(4-chlorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine
CID 1432366
2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 3192089
1-[(S)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1448401
2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 656240
1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
CID 3210420
1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-methylpiperazine;deuteriomethane
CID 167557248
1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine
CID 1448937
1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine
CID 3210442
1-(4-fluorophenyl)-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 1449076
2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 3229157

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine?
The IUPAC name of 1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine (CID 3768240) is 1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine?
The canonical SMILES for 1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine is Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine?
The InChIKey is XTRWGJFXBICPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-20-9-11-23(12-10-20)35(33,34)19-32-25(27-28-29-32)24(21-6-5-13-26-18-21)31-16-14-30(15-17-31)22-7-3-2-4-8-22/h2-13,18,24H,14-17,19H2,1H3.
What are the key properties of 1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine?
1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine has a molecular weight of 489.61 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine is sourced from PubChem (CID 3768240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).