ethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate

C19H26N2O7S — CID 54518293

IUPACethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate
SMILESCCOC(=O)CCCCCN(C)S(=O)(=O)C=C(C(C)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H26N2O7S/c1-4-28-19(23)11-6-5-7-12-20(3)29(26,27)14-18(15(2)22)16-9-8-10-17(13-16)21(24)25/h8-10,13-14H,4-7,11-12H2,1-3H3
InChIKeyYNYNIRIGKXOJOD-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.91
Rot. Bonds12

About ethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate

ethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate (PubChem CID 54518293) has the molecular formula C19H26N2O7S and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate
PubChem CID54518293
Molecular FormulaC19H26N2O7S
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Nameethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate
SMILESCCOC(=O)CCCCCN(C)S(=O)(=O)C=C(C(C)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H26N2O7S/c1-4-28-19(23)11-6-5-7-12-20(3)29(26,27)14-18(15(2)22)16-9-8-10-17(13-16)21(24)25/h8-10,13-14H,4-7,11-12H2,1-3H3
InChIKeyYNYNIRIGKXOJOD-UHFFFAOYSA-N
XLogP2.91
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 19857193
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate
CID 46371362
ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate
CID 151650364
ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
CID 11708669
ethyl 2-(3-nitrophenyl)penta-2,4-dienoate
CID 173403161
ethyl 5-amino-5-(3-nitrophenyl)pentanoate
CID 82367096
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
CID 85079212
ethyl 4-[5-(3-nitrobenzoyl)-3-phenylthiophen-2-yl]butanoate
CID 67837067
1-O-ethyl 5-O-[(2-fluoro-5-nitrophenyl)methyl] pentanedioate
CID 91718301
1-(3-nitrophenyl)hexan-1-one
CID 12026868
1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate
CID 91720215

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate?
The IUPAC name of ethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate (CID 54518293) is ethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate.
What is the SMILES notation for ethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate?
The canonical SMILES for ethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate is CCOC(=O)CCCCCN(C)S(=O)(=O)C=C(C(C)=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate?
The InChIKey is YNYNIRIGKXOJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O7S/c1-4-28-19(23)11-6-5-7-12-20(3)29(26,27)14-18(15(2)22)16-9-8-10-17(13-16)21(24)25/h8-10,13-14H,4-7,11-12H2,1-3H3.
What are the key properties of ethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate?
ethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate has a molecular weight of 426.49 g/mol, XLogP of 2.91, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate is sourced from PubChem (CID 54518293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).