methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate

C18H18N2O6S — CID 11211463

IUPACmethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6S/c1-12-4-10-16(11-5-12)27(24,25)19-17(13(2)18(21)26-3)14-6-8-15(9-7-14)20(22)23/h4-11,17,19H,2H2,1,3H3/t17-/m0/s1
InChIKeyYHEFLRZLSKZISD-KRWDZBQOSA-N
MW390.42 g/mol
LogP2.65
Rot. Bonds7

About methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate

methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate (PubChem CID 11211463) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
PubChem CID11211463
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Namemethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6S/c1-12-4-10-16(11-5-12)27(24,25)19-17(13(2)18(21)26-3)14-6-8-15(9-7-14)20(22)23/h4-11,17,19H,2H2,1,3H3/t17-/m0/s1
InChIKeyYHEFLRZLSKZISD-KRWDZBQOSA-N
XLogP2.65
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
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

methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate
CID 101383023
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
ethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 13360721
ethyl 2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 11089671
N-[(1R)-1-(4-chlorophenyl)-2-oxopropyl]-4-nitrobenzenesulfonamide
CID 101440796
methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate
CID 101412888
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
N-[1-(4-chlorophenyl)-2-methoxyprop-2-enyl]-4-methylbenzenesulfonamide
CID 11302594
phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 102465480
N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
CID 134926200
N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide
CID 102085441

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate (CID 11211463) is methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OC)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is YHEFLRZLSKZISD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-12-4-10-16(11-5-12)27(24,25)19-17(13(2)18(21)26-3)14-6-8-15(9-7-14)20(22)23/h4-11,17,19H,2H2,1,3H3/t17-/m0/s1.
What are the key properties of methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate?
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 390.42 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 11211463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).