1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine

C24H32N3O4S- — CID 175995556

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(N(CCc3ccccc3)S(=O)[O-])cc2)CC1
InChIInChI=1S/C24H33N3O4S/c1-24(2,3)31-23(28)26-17-15-25(16-18-26)19-21-9-11-22(12-10-21)27(32(29)30)14-13-20-7-5-4-6-8-20/h4-12H,13-19H2,1-3H3,(H,29,30)/p-1
InChIKeyDUNPNIZDEUNVGK-UHFFFAOYSA-M
MW458.60 g/mol
LogP3.58
Rot. Bonds7

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine (PubChem CID 175995556) has the molecular formula C24H32N3O4S- and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine
PubChem CID175995556
Molecular FormulaC24H32N3O4S-
Molecular Weight458.60 g/mol
Exact Mass458.21
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(N(CCc3ccccc3)S(=O)[O-])cc2)CC1
InChIInChI=1S/C24H33N3O4S/c1-24(2,3)31-23(28)26-17-15-25(16-18-26)19-21-9-11-22(12-10-21)27(32(29)30)14-13-20-7-5-4-6-8-20/h4-12H,13-19H2,1-3H3,(H,29,30)/p-1
InChIKeyDUNPNIZDEUNVGK-UHFFFAOYSA-M
XLogP3.58
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 123811851
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720
3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid
CID 170979907
tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate
CID 140599177
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 71661502
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 140599250

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine (CID 175995556) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine is CC(C)(C)OC(=O)N1CCN(Cc2ccc(N(CCc3ccccc3)S(=O)[O-])cc2)CC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine?
The InChIKey is DUNPNIZDEUNVGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H33N3O4S/c1-24(2,3)31-23(28)26-17-15-25(16-18-26)19-21-9-11-22(12-10-21)27(32(29)30)14-13-20-7-5-4-6-8-20/h4-12H,13-19H2,1-3H3,(H,29,30)/p-1.
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine has a molecular weight of 458.60 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[4-[2-phenylethyl(sulfinato)amino]phenyl]methyl]piperazine is sourced from PubChem (CID 175995556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).