ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate

C21H24ClFN2O6S — CID 5172227

IUPACethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)CC(C(C)C)N(Cc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H24ClFN2O6S/c1-4-31-21(26)12-19(14(2)3)24(32(29,30)17-8-6-16(23)7-9-17)13-15-5-10-18(22)20(11-15)25(27)28/h5-11,14,19H,4,12-13H2,1-3H3
InChIKeyIRYUSGFGOIGOEW-UHFFFAOYSA-N
MW486.95 g/mol
LogP4.56
Rot. Bonds10

About ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate

ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate (PubChem CID 5172227) has the molecular formula C21H24ClFN2O6S and a molecular weight of 486.95 g/mol. Its IUPAC name is ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate
PubChem CID5172227
Molecular FormulaC21H24ClFN2O6S
Molecular Weight486.95 g/mol
Exact Mass486.10
IUPAC Nameethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)CC(C(C)C)N(Cc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H24ClFN2O6S/c1-4-31-21(26)12-19(14(2)3)24(32(29,30)17-8-6-16(23)7-9-17)13-15-5-10-18(22)20(11-15)25(27)28/h5-11,14,19H,4,12-13H2,1-3H3
InChIKeyIRYUSGFGOIGOEW-UHFFFAOYSA-N
XLogP4.56
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.95
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-chloro-3-nitrophenyl)methylsulfanyl]acetate
CID 43618243
N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline
CID 63479877
2-[(4-chloro-3-nitrophenyl)sulfonyl-cyclopropylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5075384
2-[(2-amino-2-oxoethyl)-[(4-chloro-3-nitrophenyl)methyl]amino]acetamide
CID 62923477
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306867
ethyl 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)acetate
CID 50895637
ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate
CID 3280981
3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide
CID 86886982
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 69318790

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate?
The IUPAC name of ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate (CID 5172227) is ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate?
The canonical SMILES for ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate is CCOC(=O)CC(C(C)C)N(Cc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate?
The InChIKey is IRYUSGFGOIGOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O6S/c1-4-31-21(26)12-19(14(2)3)24(32(29,30)17-8-6-16(23)7-9-17)13-15-5-10-18(22)20(11-15)25(27)28/h5-11,14,19H,4,12-13H2,1-3H3.
What are the key properties of ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate?
ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate has a molecular weight of 486.95 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 5172227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).