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

C29H35FN4O4S — CID 67242332

IUPACtert-butyl (2S)-4-[[4-[[6-[(4-fluorophenyl)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(Cc4ccc(F)cc4)nc3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H35FN4O4S/c1-21-19-33(15-16-34(21)28(35)38-29(2,3)4)20-23-7-11-25(12-8-23)32-39(36,37)27-14-13-26(31-18-27)17-22-5-9-24(30)10-6-22/h5-14,18,21,32H,15-17,19-20H2,1-4H3/t21-/m0/s1
InChIKeyIQFIDCUYCASFHB-NRFANRHFSA-N
MW554.69 g/mol
LogP5.05
Rot. Bonds7

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

tert-butyl (2S)-4-[[4-[[6-[(4-fluorophenyl)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 67242332) 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)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[4-[[6-[(4-fluorophenyl)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID67242332
Molecular FormulaC29H35FN4O4S
Molecular Weight554.69 g/mol
Exact Mass554.24
IUPAC Nametert-butyl (2S)-4-[[4-[[6-[(4-fluorophenyl)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(Cc4ccc(F)cc4)nc3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H35FN4O4S/c1-21-19-33(15-16-34(21)28(35)38-29(2,3)4)20-23-7-11-25(12-8-23)32-39(36,37)27-14-13-26(31-18-27)17-22-5-9-24(30)10-6-22/h5-14,18,21,32H,15-17,19-20H2,1-4H3/t21-/m0/s1
InChIKeyIQFIDCUYCASFHB-NRFANRHFSA-N
XLogP5.05
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59532413
tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262228
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
(2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 67241928
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440471
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-N-methyl-5-oxopentanamide
CID 100634527
tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262145
2-(4-chloroanilino)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 22264535
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[4-[[6-[(4-fluorophenyl)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[4-[[6-[(4-fluorophenyl)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 67242332) is tert-butyl (2S)-4-[[4-[[6-[(4-fluorophenyl)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[4-[[6-[(4-fluorophenyl)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[4-[[6-[(4-fluorophenyl)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(Cc4ccc(F)cc4)nc3)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[[4-[[6-[(4-fluorophenyl)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is IQFIDCUYCASFHB-NRFANRHFSA-N. The full InChI is InChI=1S/C29H35FN4O4S/c1-21-19-33(15-16-34(21)28(35)38-29(2,3)4)20-23-7-11-25(12-8-23)32-39(36,37)27-14-13-26(31-18-27)17-22-5-9-24(30)10-6-22/h5-14,18,21,32H,15-17,19-20H2,1-4H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[4-[[6-[(4-fluorophenyl)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[4-[[6-[(4-fluorophenyl)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 554.69 g/mol, XLogP of 5.05, 7 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)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67242332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).