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

C23H29FN6O2S — CID 3210426

IUPAC1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H29FN6O2S/c1-17(2)22(29-14-12-28(13-15-29)20-8-6-19(24)7-9-20)23-25-26-27-30(23)16-33(31,32)21-10-4-18(3)5-11-21/h4-11,17,22H,12-16H2,1-3H3
InChIKeyJPUOCAKXSMTFBS-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.07
Rot. Bonds7

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

1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine (PubChem CID 3210426) has the molecular formula C23H29FN6O2S and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
PubChem CID3210426
Molecular FormulaC23H29FN6O2S
Molecular Weight472.59 g/mol
Exact Mass472.21
IUPAC Name1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H29FN6O2S/c1-17(2)22(29-14-12-28(13-15-29)20-8-6-19(24)7-9-20)23-25-26-27-30(23)16-33(31,32)21-10-4-18(3)5-11-21/h4-11,17,22H,12-16H2,1-3H3
InChIKeyJPUOCAKXSMTFBS-UHFFFAOYSA-N
XLogP3.07
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.07
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
4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholine
CID 1431626
1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
CID 3210420
2-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 3192089
1-[(1R)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-4-(4-fluorophenyl)piperazine
CID 1446070
1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine
CID 3768240
1-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazine
CID 1446489
1-(4-fluorophenyl)-4-[(1R)-2-methyl-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]piperazine
CID 7388868
1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine
CID 51686580
1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine
CID 3210442
1-(4-fluorophenyl)-4-[2-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668338
1-(4-fluorophenyl)-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 1449076

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine?
The IUPAC name of 1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine (CID 3210426) is 1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine is Cc1ccc(S(=O)(=O)Cn2nnnc2C(C(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine?
The InChIKey is JPUOCAKXSMTFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O2S/c1-17(2)22(29-14-12-28(13-15-29)20-8-6-19(24)7-9-20)23-25-26-27-30(23)16-33(31,32)21-10-4-18(3)5-11-21/h4-11,17,22H,12-16H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine?
1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine has a molecular weight of 472.59 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine is sourced from PubChem (CID 3210426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).