ethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate

C19H21ClN2O6S — CID 15997906

IUPACethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(Cc1cccc(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21ClN2O6S/c1-4-28-18(23)19(2,3)21(13-14-7-5-8-15(20)11-14)29(26,27)17-10-6-9-16(12-17)22(24)25/h5-12H,4,13H2,1-3H3
InChIKeyHYWVEWKZDJYSFJ-UHFFFAOYSA-N
MW440.91 g/mol
LogP3.78
Rot. Bonds8

About ethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate

ethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate (PubChem CID 15997906) has the molecular formula C19H21ClN2O6S and a molecular weight of 440.91 g/mol. Its IUPAC name is ethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate
PubChem CID15997906
Molecular FormulaC19H21ClN2O6S
Molecular Weight440.91 g/mol
Exact Mass440.08
IUPAC Nameethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(Cc1cccc(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21ClN2O6S/c1-4-28-18(23)19(2,3)21(13-14-7-5-8-15(20)11-14)29(26,27)17-10-6-9-16(12-17)22(24)25/h5-12H,4,13H2,1-3H3
InChIKeyHYWVEWKZDJYSFJ-UHFFFAOYSA-N
XLogP3.78
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.78
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

diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide
CID 46022380
ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371274
ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 5323291
ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate
CID 102639035
ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371574
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
CID 50895844
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121
N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 27795250
N-[(3-chlorophenyl)methyl]-N-[(4-nitrophenyl)methyl]methanesulfonamide
CID 141467047

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate (CID 15997906) is ethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate is CCOC(=O)C(C)(C)N(Cc1cccc(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate?
The InChIKey is HYWVEWKZDJYSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6S/c1-4-28-18(23)19(2,3)21(13-14-7-5-8-15(20)11-14)29(26,27)17-10-6-9-16(12-17)22(24)25/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate?
ethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate has a molecular weight of 440.91 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]-2-methylpropanoate is sourced from PubChem (CID 15997906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).