dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate

C19H28N2O6S — CID 142602137

IUPACdec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate
SMILES[2H]C([2H])([2H])N(CC(=O)OCCCCCCCCC=C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H28N2O6S/c1-3-4-5-6-7-8-9-10-15-27-19(22)16-20(2)28(25,26)18-13-11-17(12-14-18)21(23)24/h3,11-14H,1,4-10,15-16H2,2H3/i2D3
InChIKeyGFSOFCXINDQWDO-BMSJAHLVSA-N
MW415.53 g/mol
LogP3.68
Rot. Bonds15

About dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate

dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate (PubChem CID 142602137) has the molecular formula C19H28N2O6S and a molecular weight of 415.53 g/mol. Its IUPAC name is dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate.

Molecular Properties

Compound Namedec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate
PubChem CID142602137
Molecular FormulaC19H28N2O6S
Molecular Weight415.53 g/mol
Exact Mass415.19
IUPAC Namedec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate
SMILES[2H]C([2H])([2H])N(CC(=O)OCCCCCCCCC=C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H28N2O6S/c1-3-4-5-6-7-8-9-10-15-27-19(22)16-20(2)28(25,26)18-13-11-17(12-14-18)21(23)24/h3,11-14H,1,4-10,15-16H2,2H3/i2D3
InChIKeyGFSOFCXINDQWDO-BMSJAHLVSA-N
XLogP3.68
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
CID 11111061
pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate
CID 170207075
[(2R,3S)-3-methyloct-7-en-2-yl] 2-[[2-(diaminomethylideneamino)-4-nitrophenyl]sulfonyl-(trideuteriomethyl)amino]acetate
CID 142602232
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate
CID 118867024
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
CID 162730134
but-3-enyl 4-nitrobenzenesulfonate
CID 11334370
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 106441866
methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate
CID 100945411
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100528396

Frequently Asked Questions

What is the IUPAC name of dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate?
The IUPAC name of dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate (CID 142602137) is dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate.
What is the SMILES notation for dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate?
The canonical SMILES for dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate is [2H]C([2H])([2H])N(CC(=O)OCCCCCCCCC=C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate?
The InChIKey is GFSOFCXINDQWDO-BMSJAHLVSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-3-4-5-6-7-8-9-10-15-27-19(22)16-20(2)28(25,26)18-13-11-17(12-14-18)21(23)24/h3,11-14H,1,4-10,15-16H2,2H3/i2D3.
What are the key properties of dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate?
dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate has a molecular weight of 415.53 g/mol, XLogP of 3.68, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate is sourced from PubChem (CID 142602137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).