prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate

C18H25N3O7S — CID 102422638

IUPACprop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](CO)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1C(C)C
InChIInChI=1S/C18H25N3O7S/c1-4-9-28-18(23)19-10-15(12-22)20(11-17(19)13(2)3)29(26,27)16-7-5-14(6-8-16)21(24)25/h4-8,13,15,17,22H,1,9-12H2,2-3H3/t15-,17+/m0/s1
InChIKeyASSCJZHYLMZBFW-DOTOQJQBSA-N
MW427.48 g/mol
LogP1.61
Rot. Bonds7

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

prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate (PubChem CID 102422638) has the molecular formula C18H25N3O7S and a molecular weight of 427.48 g/mol. Its IUPAC name is prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate
PubChem CID102422638
Molecular FormulaC18H25N3O7S
Molecular Weight427.48 g/mol
Exact Mass427.14
IUPAC Nameprop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](CO)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1C(C)C
InChIInChI=1S/C18H25N3O7S/c1-4-9-28-18(23)19-10-15(12-22)20(11-17(19)13(2)3)29(26,27)16-7-5-14(6-8-16)21(24)25/h4-8,13,15,17,22H,1,9-12H2,2-3H3/t15-,17+/m0/s1
InChIKeyASSCJZHYLMZBFW-DOTOQJQBSA-N
XLogP1.61
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.61
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)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 42598678
prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate
CID 162409329
[(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone
CID 102213286
tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129047575
[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786152
prop-2-enyl 4-[2-methoxy-1-(4-nitrophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 139910537
1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
CID 54576608
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
CID 102353451
(4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate
CID 18642547
[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 86814097
[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 102055849
N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89238635

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate (CID 102422638) is prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate is C=CCOC(=O)N1C[C@@H](CO)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1C(C)C.
What is the InChIKey of prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is ASSCJZHYLMZBFW-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H25N3O7S/c1-4-9-28-18(23)19-10-15(12-22)20(11-17(19)13(2)3)29(26,27)16-7-5-14(6-8-16)21(24)25/h4-8,13,15,17,22H,1,9-12H2,2-3H3/t15-,17+/m0/s1.
What are the key properties of prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate?
prop-2-enyl (2S,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 1.61, 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)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 102422638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).