methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate

C14H14N2O6S — CID 100945411

IUPACmethyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate
SMILESC#CN([C@@H](CC=C)C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O6S/c1-4-6-13(14(17)22-3)15(5-2)23(20,21)12-9-7-11(8-10-12)16(18)19/h2,4,7-10,13H,1,6H2,3H3/t13-/m0/s1
InChIKeySTZOHFNAMOYFSO-ZDUSSCGKSA-N
MW338.34 g/mol
LogP1.29
Rot. Bonds7

About methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate

methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate (PubChem CID 100945411) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate
PubChem CID100945411
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Namemethyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate
SMILESC#CN([C@@H](CC=C)C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O6S/c1-4-6-13(14(17)22-3)15(5-2)23(20,21)12-9-7-11(8-10-12)16(18)19/h2,4,7-10,13H,1,6H2,3H3/t13-/m0/s1
InChIKeySTZOHFNAMOYFSO-ZDUSSCGKSA-N
XLogP1.29
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158
pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate
CID 170207075
methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate
CID 21103279
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
CID 162730134
methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375
methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529138
methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate
CID 143782433
methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate
CID 101084405
methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate
CID 86631214
ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
CID 11111061
hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 101484755
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate (CID 100945411) is methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate is C#CN([C@@H](CC=C)C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate?
The InChIKey is STZOHFNAMOYFSO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14N2O6S/c1-4-6-13(14(17)22-3)15(5-2)23(20,21)12-9-7-11(8-10-12)16(18)19/h2,4,7-10,13H,1,6H2,3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate?
methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate has a molecular weight of 338.34 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate is sourced from PubChem (CID 100945411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).