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

C28H33FN4O4S — CID 59532406

IUPACtert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H33FN4O4S/c1-20-18-32(15-16-33(20)27(34)37-28(2,3)4)19-21-5-11-24(12-6-21)31-38(35,36)25-13-14-26(30-17-25)22-7-9-23(29)10-8-22/h5-14,17,20,31H,15-16,18-19H2,1-4H3/t20-/m0/s1
InChIKeyWDUXVTDUOUACRF-FQEVSTJZSA-N
MW540.66 g/mol
LogP5.13
Rot. Bonds6

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

tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 59532406) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID59532406
Molecular FormulaC28H33FN4O4S
Molecular Weight540.66 g/mol
Exact Mass540.22
IUPAC Nametert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H33FN4O4S/c1-20-18-32(15-16-33(20)27(34)37-28(2,3)4)19-21-5-11-24(12-6-21)31-38(35,36)25-13-14-26(30-17-25)22-7-9-23(29)10-8-22/h5-14,17,20,31H,15-16,18-19H2,1-4H3/t20-/m0/s1
InChIKeyWDUXVTDUOUACRF-FQEVSTJZSA-N
XLogP5.13
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 59532406) is tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is WDUXVTDUOUACRF-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c1-20-18-32(15-16-33(20)27(34)37-28(2,3)4)19-21-5-11-24(12-6-21)31-38(35,36)25-13-14-26(30-17-25)22-7-9-23(29)10-8-22/h5-14,17,20,31H,15-16,18-19H2,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 540.66 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59532406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).