prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate

C17H23N3O7S — CID 42598678

IUPACprop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](CO)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1CC
InChIInChI=1S/C17H23N3O7S/c1-3-9-27-17(22)18-10-15(12-21)19(11-13(18)4-2)28(25,26)16-7-5-14(6-8-16)20(23)24/h3,5-8,13,15,21H,1,4,9-12H2,2H3/t13-,15-/m0/s1
InChIKeyDKBUZHXEVPEXRV-ZFWWWQNUSA-N
MW413.45 g/mol
LogP1.36
Rot. Bonds7

About prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate

prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 42598678) has the molecular formula C17H23N3O7S and a molecular weight of 413.45 g/mol. Its IUPAC name is prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID42598678
Molecular FormulaC17H23N3O7S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Nameprop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](CO)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1CC
InChIInChI=1S/C17H23N3O7S/c1-3-9-27-17(22)18-10-15(12-21)19(11-13(18)4-2)28(25,26)16-7-5-14(6-8-16)20(23)24/h3,5-8,13,15,21H,1,4,9-12H2,2H3/t13-,15-/m0/s1
InChIKeyDKBUZHXEVPEXRV-ZFWWWQNUSA-N
XLogP1.36
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate
CID 102422638
prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate
CID 162409329
tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129047575
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786152
(4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate
CID 18642547
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
CID 54576608
N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]-4-nitrobenzamide
CID 7381709
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
CID 102353451
ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 140882354
prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639172

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate (CID 42598678) is prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate is C=CCOC(=O)N1C[C@@H](CO)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1CC.
What is the InChIKey of prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is DKBUZHXEVPEXRV-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H23N3O7S/c1-3-9-27-17(22)18-10-15(12-21)19(11-13(18)4-2)28(25,26)16-7-5-14(6-8-16)20(23)24/h3,5-8,13,15,21H,1,4,9-12H2,2H3/t13-,15-/m0/s1.
What are the key properties of prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate?
prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 42598678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).