ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate

C15H22N2O6S — CID 47029549

IUPACethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O6S/c1-5-23-15(18)10-16(9-11(2)3)24(21,22)13-7-6-12(4)14(8-13)17(19)20/h6-8,11H,5,9-10H2,1-4H3
InChIKeySFJSQXKDXRGZQD-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.11
Rot. Bonds8

About ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate

ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate (PubChem CID 47029549) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate
PubChem CID47029549
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Nameethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O6S/c1-5-23-15(18)10-16(9-11(2)3)24(21,22)13-7-6-12(4)14(8-13)17(19)20/h6-8,11H,5,9-10H2,1-4H3
InChIKeySFJSQXKDXRGZQD-UHFFFAOYSA-N
XLogP2.11
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.11
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 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate?
The IUPAC name of ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate (CID 47029549) is ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate?
The canonical SMILES for ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate is CCOC(=O)CN(CC(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate?
The InChIKey is SFJSQXKDXRGZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6S/c1-5-23-15(18)10-16(9-11(2)3)24(21,22)13-7-6-12(4)14(8-13)17(19)20/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate?
ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate has a molecular weight of 358.42 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate is sourced from PubChem (CID 47029549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).