2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate

C46H62N4O12S2 — CID 162239121

IUPAC2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate
SMILESCCCCC(CC)COC(=O)CCS(=O)(=O)c1ccc(OCc2ccccc2)c(N)n1.CCCCC(CC)COC(=O)CCS(=O)(=O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])n1
InChIInChI=1S/C23H30N2O7S.C23H32N2O5S/c1-3-5-9-18(4-2)16-32-22(26)14-15-33(29,30)21-13-12-20(23(24-21)25(27)28)31-17-19-10-7-6-8-11-19;1-3-5-9-18(4-2)16-30-22(26)14-15-31(27,28)21-13-12-20(23(24)25-21)29-17-19-10-7-6-8-11-19/h6-8,10-13,18H,3-5,9,14-17H2,1-2H3;6-8,10-13,18H,3-5,9,14-17H2,1-2H3,(H2,24,25)
InChIKeyZWLRXSAWHCIFMM-UHFFFAOYSA-N
MW927.15 g/mol
LogP8.66
Rot. Bonds27

About 2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate

2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate (PubChem CID 162239121) has the molecular formula C46H62N4O12S2 and a molecular weight of 927.15 g/mol. Its IUPAC name is 2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate
PubChem CID162239121
Molecular FormulaC46H62N4O12S2
Molecular Weight927.15 g/mol
Exact Mass926.38
IUPAC Name2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate
SMILESCCCCC(CC)COC(=O)CCS(=O)(=O)c1ccc(OCc2ccccc2)c(N)n1.CCCCC(CC)COC(=O)CCS(=O)(=O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])n1
InChIInChI=1S/C23H30N2O7S.C23H32N2O5S/c1-3-5-9-18(4-2)16-32-22(26)14-15-33(29,30)21-13-12-20(23(24-21)25(27)28)31-17-19-10-7-6-8-11-19;1-3-5-9-18(4-2)16-30-22(26)14-15-31(27,28)21-13-12-20(23(24)25-21)29-17-19-10-7-6-8-11-19/h6-8,10-13,18H,3-5,9,14-17H2,1-2H3;6-8,10-13,18H,3-5,9,14-17H2,1-2H3,(H2,24,25)
InChIKeyZWLRXSAWHCIFMM-UHFFFAOYSA-N
XLogP8.66
TPSA234.28 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.15
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate with MolForge

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Related Compounds

2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate
CID 153335696
sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate
CID 18716855
10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate
CID 118967604
[(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate
CID 134837892
bis(2-ethylhexyl) 2-benzylhexanedioate
CID 140633299
2-ethylhexyl 2-hydroxy-3-phenylpropanoate
CID 56974943
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
bis(2-ethylhexyl) nonanedioate
CID 7642
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
2-decyldodecyl 4-phenylbutanoate
CID 129279275
2-octyldecyl 4-phenylbutanoate
CID 129279236

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate (CID 162239121) is 2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate is CCCCC(CC)COC(=O)CCS(=O)(=O)c1ccc(OCc2ccccc2)c(N)n1.CCCCC(CC)COC(=O)CCS(=O)(=O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])n1.
What is the InChIKey of 2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate?
The InChIKey is ZWLRXSAWHCIFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O7S.C23H32N2O5S/c1-3-5-9-18(4-2)16-32-22(26)14-15-33(29,30)21-13-12-20(23(24-21)25(27)28)31-17-19-10-7-6-8-11-19;1-3-5-9-18(4-2)16-30-22(26)14-15-31(27,28)21-13-12-20(23(24)25-21)29-17-19-10-7-6-8-11-19/h6-8,10-13,18H,3-5,9,14-17H2,1-2H3;6-8,10-13,18H,3-5,9,14-17H2,1-2H3,(H2,24,25).
What are the key properties of 2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate?
2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate has a molecular weight of 927.15 g/mol, XLogP of 8.66, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate is sourced from PubChem (CID 162239121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).