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

C21H24Cl2N2O6S — CID 5172230

IUPACethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)CC(C(C)C)N(Cc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2N2O6S/c1-4-31-21(26)12-19(14(2)3)24(32(29,30)17-8-6-16(22)7-9-17)13-15-5-10-18(23)20(11-15)25(27)28/h5-11,14,19H,4,12-13H2,1-3H3
InChIKeySTZJJMMXGYXZMS-UHFFFAOYSA-N
MW503.40 g/mol
LogP5.07
Rot. Bonds10

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

ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanoate (PubChem CID 5172230) has the molecular formula C21H24Cl2N2O6S and a molecular weight of 503.40 g/mol. Its IUPAC name is ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
PubChem CID5172230
Molecular FormulaC21H24Cl2N2O6S
Molecular Weight503.40 g/mol
Exact Mass502.07
IUPAC Nameethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)CC(C(C)C)N(Cc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2N2O6S/c1-4-31-21(26)12-19(14(2)3)24(32(29,30)17-8-6-16(22)7-9-17)13-15-5-10-18(23)20(11-15)25(27)28/h5-11,14,19H,4,12-13H2,1-3H3
InChIKeySTZJJMMXGYXZMS-UHFFFAOYSA-N
XLogP5.07
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.40
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanoate?
The IUPAC name of ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanoate (CID 5172230) is ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanoate?
The canonical SMILES for ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanoate is CCOC(=O)CC(C(C)C)N(Cc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanoate?
The InChIKey is STZJJMMXGYXZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O6S/c1-4-31-21(26)12-19(14(2)3)24(32(29,30)17-8-6-16(22)7-9-17)13-15-5-10-18(23)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-chlorophenyl)sulfonylamino]-4-methylpentanoate?
ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanoate has a molecular weight of 503.40 g/mol, XLogP of 5.07, 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-chlorophenyl)sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 5172230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).