tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate

C33H34N2O5S — CID 98086343

IUPACtert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H](c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C33H34N2O5S/c1-33(2,3)40-32(36)34-22-23-35(31(24-34)27-16-14-26(15-17-27)25-10-6-4-7-11-25)41(37,38)30-20-18-29(19-21-30)39-28-12-8-5-9-13-28/h4-21,31H,22-24H2,1-3H3/t31-/m0/s1
InChIKeyIFGUUXODQQTKHR-HKBQPEDESA-N
MW570.71 g/mol
LogP7.13
Rot. Bonds6

About tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate

tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate (PubChem CID 98086343) has the molecular formula C33H34N2O5S and a molecular weight of 570.71 g/mol. Its IUPAC name is tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate
PubChem CID98086343
Molecular FormulaC33H34N2O5S
Molecular Weight570.71 g/mol
Exact Mass570.22
IUPAC Nametert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H](c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C33H34N2O5S/c1-33(2,3)40-32(36)34-22-23-35(31(24-34)27-16-14-26(15-17-27)25-10-6-4-7-11-25)41(37,38)30-20-18-29(19-21-30)39-28-12-8-5-9-13-28/h4-21,31H,22-24H2,1-3H3/t31-/m0/s1
InChIKeyIFGUUXODQQTKHR-HKBQPEDESA-N
XLogP7.13
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate (CID 98086343) is tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H](c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate?
The InChIKey is IFGUUXODQQTKHR-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34N2O5S/c1-33(2,3)40-32(36)34-22-23-35(31(24-34)27-16-14-26(15-17-27)25-10-6-4-7-11-25)41(37,38)30-20-18-29(19-21-30)39-28-12-8-5-9-13-28/h4-21,31H,22-24H2,1-3H3/t31-/m0/s1.
What are the key properties of tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate?
tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate has a molecular weight of 570.71 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(4-phenoxyphenyl)sulfonyl-3-(4-phenylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 98086343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).