1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine

C23H30N6O4S — CID 1448937

IUPAC1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCOc1cccc([C@@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)c1OC
InChIInChI=1S/C23H30N6O4S/c1-17-8-10-18(11-9-17)34(30,31)16-29-23(24-25-26-29)21(28-14-12-27(2)13-15-28)19-6-5-7-20(32-3)22(19)33-4/h5-11,21H,12-16H2,1-4H3/t21-/m0/s1
InChIKeyQSXMRQTXNJSLKW-NRFANRHFSA-N
MW486.60 g/mol
LogP1.77
Rot. Bonds8

About 1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine

1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine (PubChem CID 1448937) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is 1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine
PubChem CID1448937
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC Name1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCOc1cccc([C@@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)c1OC
InChIInChI=1S/C23H30N6O4S/c1-17-8-10-18(11-9-17)34(30,31)16-29-23(24-25-26-29)21(28-14-12-27(2)13-15-28)19-6-5-7-20(32-3)22(19)33-4/h5-11,21H,12-16H2,1-4H3/t21-/m0/s1
InChIKeyQSXMRQTXNJSLKW-NRFANRHFSA-N
XLogP1.77
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(2-methoxyphenyl)-4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazine
CID 3210442
1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-methylpiperazine
CID 1446292
1-[(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668406
1-[(R)-(2,3-dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1448734
1-[(S)-(4-chlorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine
CID 1432366
1-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine
CID 1446661
1-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-pyridin-3-ylmethyl]-4-phenylpiperazine
CID 3768240
1-[(1S)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]-4-phenylpiperazine
CID 1448828
2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 3229157
1-(2,3-dimethylphenyl)-4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazine
CID 3210420
1-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 44753204
4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholine
CID 1431626

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine (CID 1448937) is 1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine is COc1cccc([C@@H](c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)c1OC.
What is the InChIKey of 1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine?
The InChIKey is QSXMRQTXNJSLKW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-17-8-10-18(11-9-17)34(30,31)16-29-23(24-25-26-29)21(28-14-12-27(2)13-15-28)19-6-5-7-20(32-3)22(19)33-4/h5-11,21H,12-16H2,1-4H3/t21-/m0/s1.
What are the key properties of 1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine?
1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine has a molecular weight of 486.60 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2,3-dimethoxyphenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 1448937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).