1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine

C21H32N6O2S — CID 1448880

IUPAC1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN([C@H](CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H32N6O2S/c1-5-10-25-11-13-26(14-12-25)20(15-17(2)3)21-22-23-24-27(21)16-30(28,29)19-8-6-18(4)7-9-19/h5-9,17,20H,1,10-16H2,2-4H3/t20-/m1/s1
InChIKeyVHLKQBAYJGAVNV-HXUWFJFHSA-N
MW432.59 g/mol
LogP2.30
Rot. Bonds9

About 1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine

1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine (PubChem CID 1448880) has the molecular formula C21H32N6O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine.

Molecular Properties

Compound Name1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
PubChem CID1448880
Molecular FormulaC21H32N6O2S
Molecular Weight432.59 g/mol
Exact Mass432.23
IUPAC Name1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN([C@H](CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H32N6O2S/c1-5-10-25-11-13-26(14-12-25)20(15-17(2)3)21-22-23-24-27(21)16-30(28,29)19-8-6-18(4)7-9-19/h5-9,17,20H,1,10-16H2,2-4H3/t20-/m1/s1
InChIKeyVHLKQBAYJGAVNV-HXUWFJFHSA-N
XLogP2.30
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone
CID 645825
1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine
CID 3210442
1-[(1S)-3-methyl-1-[1-(3-methylbutyl)tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
CID 857676
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine
CID 7391526
1-[[1-(3-methylbutyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 171668540
4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholine
CID 1431626
1-[1-[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-3-methylbutyl]-4-prop-2-enylpiperazine
CID 23969575
1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 1448828
1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide
CID 1448806
1-(4-fluorophenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
CID 3210426
1-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]pentyl]piperidine-4-carboxamide
CID 3210437
2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
CID 656240

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine?
The IUPAC name of 1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine (CID 1448880) is 1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine.
What is the SMILES notation for 1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine?
The canonical SMILES for 1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine is C=CCN1CCN([C@H](CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine?
The InChIKey is VHLKQBAYJGAVNV-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H32N6O2S/c1-5-10-25-11-13-26(14-12-25)20(15-17(2)3)21-22-23-24-27(21)16-30(28,29)19-8-6-18(4)7-9-19/h5-9,17,20H,1,10-16H2,2-4H3/t20-/m1/s1.
What are the key properties of 1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine?
1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine has a molecular weight of 432.59 g/mol, XLogP of 2.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine is sourced from PubChem (CID 1448880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).