1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol

C28H28N12O7S3 — CID 101338964

IUPAC1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)c2nnnn2CC(O)(Cn2nnnc2S(=O)(=O)c2ccc(C)cc2)Cn2nnnc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H28N12O7S3/c1-19-4-10-22(11-5-19)48(42,43)25-29-32-35-38(25)16-28(41,17-39-26(30-33-36-39)49(44,45)23-12-6-20(2)7-13-23)18-40-27(31-34-37-40)50(46,47)24-14-8-21(3)9-15-24/h4-15,41H,16-18H2,1-3H3
InChIKeyMZTPPPGHJPAOSV-UHFFFAOYSA-N
MW740.81 g/mol
LogP0.20
Rot. Bonds12

About 1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol

1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol (PubChem CID 101338964) has the molecular formula C28H28N12O7S3 and a molecular weight of 740.81 g/mol. Its IUPAC name is 1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol
PubChem CID101338964
Molecular FormulaC28H28N12O7S3
Molecular Weight740.81 g/mol
Exact Mass740.14
IUPAC Name1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)c2nnnn2CC(O)(Cn2nnnc2S(=O)(=O)c2ccc(C)cc2)Cn2nnnc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H28N12O7S3/c1-19-4-10-22(11-5-19)48(42,43)25-29-32-35-38(25)16-28(41,17-39-26(30-33-36-39)49(44,45)23-12-6-20(2)7-13-23)18-40-27(31-34-37-40)50(46,47)24-14-8-21(3)9-15-24/h4-15,41H,16-18H2,1-3H3
InChIKeyMZTPPPGHJPAOSV-UHFFFAOYSA-N
XLogP0.20
TPSA253.45 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.81
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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Related Compounds

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CID 157486771
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1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
5-(benzenesulfonyl)-1-methyltetrazole
CID 86201012
1-methyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
CID 39528741
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
1,2,4,5-tetramethyl-3,6-bis-(4-methylphenyl)sulfonylbenzene
CID 10972270
1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
CID 39536267
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol?
The IUPAC name of 1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol (CID 101338964) is 1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol.
What is the SMILES notation for 1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol?
The canonical SMILES for 1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol is Cc1ccc(S(=O)(=O)c2nnnn2CC(O)(Cn2nnnc2S(=O)(=O)c2ccc(C)cc2)Cn2nnnc2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol?
The InChIKey is MZTPPPGHJPAOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N12O7S3/c1-19-4-10-22(11-5-19)48(42,43)25-29-32-35-38(25)16-28(41,17-39-26(30-33-36-39)49(44,45)23-12-6-20(2)7-13-23)18-40-27(31-34-37-40)50(46,47)24-14-8-21(3)9-15-24/h4-15,41H,16-18H2,1-3H3.
What are the key properties of 1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol?
1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol has a molecular weight of 740.81 g/mol, XLogP of 0.20, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[5-(4-methylphenyl)sulfonyltetrazol-1-yl]-2-[[5-(4-methylphenyl)sulfonyltetrazol-1-yl]methyl]propan-2-ol is sourced from PubChem (CID 101338964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).