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

C29H34FN3O4S — CID 59532413

IUPACtert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H34FN3O4S/c1-21-19-32(17-18-33(21)28(34)37-29(2,3)4)20-22-5-13-26(14-6-22)31-38(35,36)27-15-9-24(10-16-27)23-7-11-25(30)12-8-23/h5-16,21,31H,17-20H2,1-4H3/t21-/m0/s1
InChIKeyHNPSPASXEZNZHV-NRFANRHFSA-N
MW539.67 g/mol
LogP5.73
Rot. Bonds6

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

tert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 59532413) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID59532413
Molecular FormulaC29H34FN3O4S
Molecular Weight539.67 g/mol
Exact Mass539.23
IUPAC Nametert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H34FN3O4S/c1-21-19-32(17-18-33(21)28(34)37-29(2,3)4)20-22-5-13-26(14-6-22)31-38(35,36)27-15-9-24(10-16-27)23-7-11-25(30)12-8-23/h5-16,21,31H,17-20H2,1-4H3/t21-/m0/s1
InChIKeyHNPSPASXEZNZHV-NRFANRHFSA-N
XLogP5.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 59532413) is tert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is HNPSPASXEZNZHV-NRFANRHFSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-21-19-32(17-18-33(21)28(34)37-29(2,3)4)20-22-5-13-26(14-6-22)31-38(35,36)27-15-9-24(10-16-27)23-7-11-25(30)12-8-23/h5-16,21,31H,17-20H2,1-4H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 539.67 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59532413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).