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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Related Compounds

(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173923
tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 166637107
tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 53247130
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
CID 169115760
trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid
CID 135349589
1-O-tert-butyl 3-O-ethyl 4-[4-(4-hydroxyphenyl)sulfonyloxyphenyl]sulfonylpiperazine-1,3-dicarboxylate
CID 11376547
(2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 57162432
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
CID 68542237
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
tert-butyl 3-hydroxy-4-(4-phenoxyphenoxy)piperidine-1-carboxylate;ethanol
CID 139830630

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).