ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate

C20H23FN2O6S — CID 46371362

IUPACethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate
SMILESCCOC(=O)CCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23FN2O6S/c1-2-29-20(24)8-3-4-13-22(15-16-9-11-17(21)12-10-16)30(27,28)19-7-5-6-18(14-19)23(25)26/h5-7,9-12,14H,2-4,8,13,15H2,1H3
InChIKeyODZVEYVEFGVRTG-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.66
Rot. Bonds11

About ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate

ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate (PubChem CID 46371362) has the molecular formula C20H23FN2O6S and a molecular weight of 438.48 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate
PubChem CID46371362
Molecular FormulaC20H23FN2O6S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Nameethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate
SMILESCCOC(=O)CCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23FN2O6S/c1-2-29-20(24)8-3-4-13-22(15-16-9-11-17(21)12-10-16)30(27,28)19-7-5-6-18(14-19)23(25)26/h5-7,9-12,14H,2-4,8,13,15H2,1H3
InChIKeyODZVEYVEFGVRTG-UHFFFAOYSA-N
XLogP3.66
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate
CID 4185013
ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371574
N-hydroxy-3-[(4-nitrophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanamide
CID 10526332
ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371274
ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
CID 4639316
ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 5323291
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
CID 61072138
methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 61010794
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate (CID 46371362) is ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate is CCOC(=O)CCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate?
The InChIKey is ODZVEYVEFGVRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O6S/c1-2-29-20(24)8-3-4-13-22(15-16-9-11-17(21)12-10-16)30(27,28)19-7-5-6-18(14-19)23(25)26/h5-7,9-12,14H,2-4,8,13,15H2,1H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate?
ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate has a molecular weight of 438.48 g/mol, XLogP of 3.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 46371362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).