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

C29H35FN4O4S — CID 59532417

IUPACtert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N(C)S(=O)(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H35FN4O4S/c1-21-19-33(16-17-34(21)28(35)38-29(2,3)4)20-22-6-12-25(13-7-22)32(5)39(36,37)26-14-15-27(31-18-26)23-8-10-24(30)11-9-23/h6-15,18,21H,16-17,19-20H2,1-5H3/t21-/m0/s1
InChIKeyKXZBVHMGPNKVEH-NRFANRHFSA-N
MW554.69 g/mol
LogP5.15
Rot. Bonds6

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

tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 59532417) has the molecular formula C29H35FN4O4S and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID59532417
Molecular FormulaC29H35FN4O4S
Molecular Weight554.69 g/mol
Exact Mass554.24
IUPAC Nametert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N(C)S(=O)(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H35FN4O4S/c1-21-19-33(16-17-34(21)28(35)38-29(2,3)4)20-22-6-12-25(13-7-22)32(5)39(36,37)26-14-15-27(31-18-26)23-8-10-24(30)11-9-23/h6-15,18,21H,16-17,19-20H2,1-5H3/t21-/m0/s1
InChIKeyKXZBVHMGPNKVEH-NRFANRHFSA-N
XLogP5.15
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.15
H-Bond Donors ≤ 50
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]sulfonyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 59532417) is tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(Cc2ccc(N(C)S(=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]sulfonyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is KXZBVHMGPNKVEH-NRFANRHFSA-N. The full InChI is InChI=1S/C29H35FN4O4S/c1-21-19-33(16-17-34(21)28(35)38-29(2,3)4)20-22-6-12-25(13-7-22)32(5)39(36,37)26-14-15-27(31-18-26)23-8-10-24(30)11-9-23/h6-15,18,21H,16-17,19-20H2,1-5H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 554.69 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 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]sulfonyl-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59532417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).