1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine

C23H30N6O2S — CID 1448828

IUPAC1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H30N6O2S/c1-18(2)22(28-15-13-27(14-16-28)20-7-5-4-6-8-20)23-24-25-26-29(23)17-32(30,31)21-11-9-19(3)10-12-21/h4-12,18,22H,13-17H2,1-3H3/t22-/m0/s1
InChIKeyQUGHTILCABXQAP-QFIPXVFZSA-N
MW454.60 g/mol
LogP2.93
Rot. Bonds7

About 1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine

1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine (PubChem CID 1448828) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
PubChem CID1448828
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H30N6O2S/c1-18(2)22(28-15-13-27(14-16-28)20-7-5-4-6-8-20)23-24-25-26-29(23)17-32(30,31)21-11-9-19(3)10-12-21/h4-12,18,22H,13-17H2,1-3H3/t22-/m0/s1
InChIKeyQUGHTILCABXQAP-QFIPXVFZSA-N
XLogP2.93
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
CID 3210426
1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
CID 3210420
4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholine
CID 1431626
1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine
CID 3768240
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
2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 656240
1-[(1R)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(4-fluorophenyl)piperazine
CID 1446070
1-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 7388864
1-[(1S)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 7388858
1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
CID 1448880
4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium
CID 7140560

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine?
The IUPAC name of 1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine (CID 1448828) is 1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine?
The canonical SMILES for 1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine is Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine?
The InChIKey is QUGHTILCABXQAP-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-18(2)22(28-15-13-27(14-16-28)20-7-5-4-6-8-20)23-24-25-26-29(23)17-32(30,31)21-11-9-19(3)10-12-21/h4-12,18,22H,13-17H2,1-3H3/t22-/m0/s1.
What are the key properties of 1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine?
1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine has a molecular weight of 454.60 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine is sourced from PubChem (CID 1448828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).