pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate

C14H18N2O6S — CID 170207075

IUPACpent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate
SMILESC=CCC(C)OC(=O)CN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O6S/c1-4-5-11(2)22-14(17)10-15(3)23(20,21)13-8-6-12(7-9-13)16(18)19/h4,6-9,11H,1,5,10H2,2-3H3
InChIKeyIVJKHTSIXWPYMW-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.72
Rot. Bonds8

About pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate

pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate (PubChem CID 170207075) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namepent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate
PubChem CID170207075
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Namepent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate
SMILESC=CCC(C)OC(=O)CN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O6S/c1-4-5-11(2)22-14(17)10-15(3)23(20,21)13-8-6-12(7-9-13)16(18)19/h4,6-9,11H,1,5,10H2,2-3H3
InChIKeyIVJKHTSIXWPYMW-UHFFFAOYSA-N
XLogP1.72
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

dec-9-enyl 2-[(4-nitrophenyl)sulfonyl-(trideuteriomethyl)amino]acetate
CID 142602137
methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate
CID 100945411
N-tert-butyl-2-[methyl-(4-nitrophenyl)sulfonylamino]acetamide
CID 9189054
tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate
CID 118867024
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
CID 162730134
methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
CID 16732054
ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
CID 11111061
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 92511293
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8635365
methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate
CID 16732339
N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 106441866

Frequently Asked Questions

What is the IUPAC name of pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate (CID 170207075) is pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate is C=CCC(C)OC(=O)CN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate?
The InChIKey is IVJKHTSIXWPYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-4-5-11(2)22-14(17)10-15(3)23(20,21)13-8-6-12(7-9-13)16(18)19/h4,6-9,11H,1,5,10H2,2-3H3.
What are the key properties of pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate?
pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate has a molecular weight of 342.37 g/mol, XLogP of 1.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 170207075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).