1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine

C27H36N6O5S — CID 3216034

IUPAC1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(c3ccc(OC)c(OC)c3)c3nnnn3C3CCCCC3)CC2)cc1
InChIInChI=1S/C27H36N6O5S/c1-36-22-10-12-23(13-11-22)39(34,35)32-17-15-31(16-18-32)26(20-9-14-24(37-2)25(19-20)38-3)27-28-29-30-33(27)21-7-5-4-6-8-21/h9-14,19,21,26H,4-8,15-18H2,1-3H3
InChIKeySSOHIMCGTAHZFV-UHFFFAOYSA-N
MW556.69 g/mol
LogP3.30
Rot. Bonds9

About 1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine

1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine (PubChem CID 3216034) has the molecular formula C27H36N6O5S and a molecular weight of 556.69 g/mol. Its IUPAC name is 1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
PubChem CID3216034
Molecular FormulaC27H36N6O5S
Molecular Weight556.69 g/mol
Exact Mass556.25
IUPAC Name1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(c3ccc(OC)c(OC)c3)c3nnnn3C3CCCCC3)CC2)cc1
InChIInChI=1S/C27H36N6O5S/c1-36-22-10-12-23(13-11-22)39(34,35)32-17-15-31(16-18-32)26(20-9-14-24(37-2)25(19-20)38-3)27-28-29-30-33(27)21-7-5-4-6-8-21/h9-14,19,21,26H,4-8,15-18H2,1-3H3
InChIKeySSOHIMCGTAHZFV-UHFFFAOYSA-N
XLogP3.30
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-{(2,3-Dimethoxy-phenyl)-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-methyl}-4-methyl-piperazine
CID 655693
1-[(1-Benzyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclopentyl-piperazine
CID 6602633
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-4-ethyl-piperazine
CID 6602654
1-Cyclopentyl-4-[(3,4-dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 6603005
2-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-1,2,3,4-tetrahydro-isoquinoline
CID 6603025
1-({1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1H-tetrazol-5-yl}-phenyl-methyl)-4-methyl-piperazine
CID 6603054
1-({1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1H-tetrazol-5-yl}-phenyl-methyl)-4-ethyl-piperazine
CID 6603100
1-({1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1H-tetrazol-5-yl}-p-tolyl-methyl)-4-methyl-piperazine
CID 6603046
1-Benzyl-4-{(4-methoxy-phenyl)-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-methyl}-piperazine
CID 3207266
1-Cyclopentyl-4-[(1-cyclopentyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-piperazine
CID 6602629
1-Allyl-4-[(1-tert-butyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-piperazine
CID 6602664

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine (CID 3216034) is 1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine is COc1ccc(S(=O)(=O)N2CCN(C(c3ccc(OC)c(OC)c3)c3nnnn3C3CCCCC3)CC2)cc1.
What is the InChIKey of 1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
The InChIKey is SSOHIMCGTAHZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5S/c1-36-22-10-12-23(13-11-22)39(34,35)32-17-15-31(16-18-32)26(20-9-14-24(37-2)25(19-20)38-3)27-28-29-30-33(27)21-7-5-4-6-8-21/h9-14,19,21,26H,4-8,15-18H2,1-3H3.
What are the key properties of 1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine?
1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine has a molecular weight of 556.69 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 3216034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).