tert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate

C29H35FN4O4S — CID 59532411

IUPACtert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H35FN4O4S/c1-20-17-33(18-21(2)34(20)28(35)38-29(3,4)5)19-22-6-12-25(13-7-22)32-39(36,37)26-14-15-27(31-16-26)23-8-10-24(30)11-9-23/h6-16,20-21,32H,17-19H2,1-5H3/t20-,21+
InChIKeyFRGLTQHGVIVEKI-OYRHEFFESA-N
MW554.69 g/mol
LogP5.52
Rot. Bonds6

About tert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 59532411) has the molecular formula C29H35FN4O4S and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID59532411
Molecular FormulaC29H35FN4O4S
Molecular Weight554.69 g/mol
Exact Mass554.24
IUPAC Nametert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H35FN4O4S/c1-20-17-33(18-21(2)34(20)28(35)38-29(3,4)5)19-22-6-12-25(13-7-22)32-39(36,37)26-14-15-27(31-16-26)23-8-10-24(30)11-9-23/h6-16,20-21,32H,17-19H2,1-5H3/t20-,21+
InChIKeyFRGLTQHGVIVEKI-OYRHEFFESA-N
XLogP5.52
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate (CID 59532411) is tert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is FRGLTQHGVIVEKI-OYRHEFFESA-N. The full InChI is InChI=1S/C29H35FN4O4S/c1-20-17-33(18-21(2)34(20)28(35)38-29(3,4)5)19-22-6-12-25(13-7-22)32-39(36,37)26-14-15-27(31-16-26)23-8-10-24(30)11-9-23/h6-16,20-21,32H,17-19H2,1-5H3/t20-,21+.
What are the key properties of tert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 554.69 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 59532411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).