prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate

C21H23N3O7S — CID 162409329

IUPACprop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](CO)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23N3O7S/c1-2-12-31-21(26)22-13-18(15-25)23(14-20(22)16-6-4-3-5-7-16)32(29,30)19-10-8-17(9-11-19)24(27)28/h2-11,18,20,25H,1,12-15H2/t18-,20-/m0/s1
InChIKeyMLHVZKLOBRFCLZ-ICSRJNTNSA-N
MW461.50 g/mol
LogP2.33
Rot. Bonds7

About prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate

prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate (PubChem CID 162409329) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate
PubChem CID162409329
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Nameprop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](CO)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23N3O7S/c1-2-12-31-21(26)22-13-18(15-25)23(14-20(22)16-6-4-3-5-7-16)32(29,30)19-10-8-17(9-11-19)24(27)28/h2-11,18,20,25H,1,12-15H2/t18-,20-/m0/s1
InChIKeyMLHVZKLOBRFCLZ-ICSRJNTNSA-N
XLogP2.33
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.33
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'}

Analyze prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 42598678
prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate
CID 102422638
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469234
1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
CID 54576608
(2R)-1-(4-nitrophenyl)sulfonyl-N-[(2-prop-2-enylphenyl)methyl]aziridine-2-carboxamide
CID 102025768
(3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde
CID 164685178
(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
CID 102025765
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254
tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129047575
(2S)-2-(2-chlorophenyl)-1-(4-nitrophenyl)sulfonylaziridine
CID 71416019
1-(benzenesulfonyl)-2-phenylaziridine
CID 576325

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate (CID 162409329) is prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate is C=CCOC(=O)N1C[C@@H](CO)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1.
What is the InChIKey of prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate?
The InChIKey is MLHVZKLOBRFCLZ-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-2-12-31-21(26)22-13-18(15-25)23(14-20(22)16-6-4-3-5-7-16)32(29,30)19-10-8-17(9-11-19)24(27)28/h2-11,18,20,25H,1,12-15H2/t18-,20-/m0/s1.
What are the key properties of prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate?
prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 162409329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).