2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate

C19H19NO6S — CID 101116015

IUPAC2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate
SMILESCC(C)COC(=O)/C(=C/c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO6S/c1-14(2)13-26-19(21)18(12-15-6-4-3-5-7-15)27(24,25)17-10-8-16(9-11-17)20(22)23/h3-12,14H,13H2,1-2H3/b18-12-
InChIKeyJHEVAZOPQDKVQI-PDGQHHTCSA-N
MW389.43 g/mol
LogP3.61
Rot. Bonds7

About 2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate

2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate (PubChem CID 101116015) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate
PubChem CID101116015
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate
SMILESCC(C)COC(=O)/C(=C/c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO6S/c1-14(2)13-26-19(21)18(12-15-6-4-3-5-7-15)27(24,25)17-10-8-16(9-11-17)20(22)23/h3-12,14H,13H2,1-2H3/b18-12-
InChIKeyJHEVAZOPQDKVQI-PDGQHHTCSA-N
XLogP3.61
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 10520512
methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 101174198
2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate
CID 7244704
2-hydroxypropyl (Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoate
CID 18552542
2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate
CID 139577985
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
1-[(E)-1-(benzenesulfonyl)-2-ethoxyethenyl]sulfonyl-4-nitrobenzene
CID 88656944
ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate
CID 12604139
(4-nitrophenyl) 3-hydroxy-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate
CID 134874407
dimethyl-[2-[(Z)-2-(4-nitrophenyl)-3-phenylprop-2-enoyl]oxyethyl]azanium chloride
CID 6536684
(Z)-2-(4-fluorophenyl)sulfonyl-3-phenylprop-2-enamide
CID 10638277
ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate
CID 10643073

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate?
The IUPAC name of 2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate (CID 101116015) is 2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate.
What is the SMILES notation for 2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate?
The canonical SMILES for 2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate is CC(C)COC(=O)/C(=C/c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate?
The InChIKey is JHEVAZOPQDKVQI-PDGQHHTCSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-14(2)13-26-19(21)18(12-15-6-4-3-5-7-15)27(24,25)17-10-8-16(9-11-17)20(22)23/h3-12,14H,13H2,1-2H3/b18-12-.
What are the key properties of 2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate?
2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate has a molecular weight of 389.43 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate is sourced from PubChem (CID 101116015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).