tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride

C50H60ClN15O8S2 — CID 157327939

About tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride

tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride (PubChem CID 157327939) has the molecular formula C50H60ClN15O8S2 and a molecular weight of 1098.71 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride
• PubChem CID: 157327939
• Molecular Formula: C50H60ClN15O8S2
• Molecular Weight: 1098.71 g/mol
• Exact Mass: 1097.39
• IUPAC Name: tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride
• SMILES: C#N.Cc1cc(C)cc(Oc2ccc(-c3nnnn3CCC#N)cc2S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(C)cc(Oc2ccc(-c3nnnn3CCC#N)cc2S(=O)(=O)N2CCNCC2)c1.Cl
• InChI: InChI=1S/C27H33N7O5S.C22H25N7O3S.CHN.ClH/c1-19-15-20(2)17-22(16-19)38-23-8-7-21(25-29-30-31-34(25)10-6-9-28)18-24(23)40(36,37)33-13-11-32(12-14-33)26(35)39-27(3,4)5;1-16-12-17(2)14-19(13-16)32-20-5-4-18(22-25-26-27-29(22)9-3-6-23)15-21(20)33(30,31)28-10-7-24-8-11-28;1-2;/h7-8,15-18H,6,10-14H2,1-5H3;4-5,12-15,24H,3,7-11H2,1-2H3;1H;1H
• InChIKey: KZQZSDFNUUCMDS-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 293.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.71
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride?

The IUPAC name of tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride (CID 157327939) is tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride.

What is the SMILES notation for tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride?

The canonical SMILES for tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride is C#N.Cc1cc(C)cc(Oc2ccc(-c3nnnn3CCC#N)cc2S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cc(C)cc(Oc2ccc(-c3nnnn3CCC#N)cc2S(=O)(=O)N2CCNCC2)c1.Cl.

What is the InChIKey of tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride?

The InChIKey is KZQZSDFNUUCMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O5S.C22H25N7O3S.CHN.ClH/c1-19-15-20(2)17-22(16-19)38-23-8-7-21(25-29-30-31-34(25)10-6-9-28)18-24(23)40(36,37)33-13-11-32(12-14-33)26(35)39-27(3,4)5;1-16-12-17(2)14-19(13-16)32-20-5-4-18(22-25-26-27-29(22)9-3-6-23)15-21(20)33(30,31)28-10-7-24-8-11-28;1-2;/h7-8,15-18H,6,10-14H2,1-5H3;4-5,12-15,24H,3,7-11H2,1-2H3;1H;1H.

What are the key properties of tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride?

tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride has a molecular weight of 1098.71 g/mol, XLogP of 6.72, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[1-(2-cyanoethyl)tetrazol-5-yl]-2-(3,5-dimethylphenoxy)phenyl]sulfonylpiperazine-1-carboxylate;3-[5-[4-(3,5-dimethylphenoxy)-3-piperazin-1-ylsulfonylphenyl]tetrazol-1-yl]propanenitrile;formonitrile;hydrochloride is sourced from PubChem (CID 157327939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).