(4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C17H18N2O6S — CID 5101600

IUPAC(4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O6S/c1-13-3-9-16(10-4-13)26(23,24)18(2)11-17(20)25-12-14-5-7-15(8-6-14)19(21)22/h3-10H,11-12H2,1-2H3
InChIKeyHJKRYRYPJPDYIC-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.27
Rot. Bonds7

About (4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

(4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 5101600) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID5101600
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name(4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O6S/c1-13-3-9-16(10-4-13)26(23,24)18(2)11-17(20)25-12-14-5-7-15(8-6-14)19(21)22/h3-10H,11-12H2,1-2H3
InChIKeyHJKRYRYPJPDYIC-UHFFFAOYSA-N
XLogP2.27
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.27
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 (4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 5101600) is (4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is HJKRYRYPJPDYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-13-3-9-16(10-4-13)26(23,24)18(2)11-17(20)25-12-14-5-7-15(8-6-14)19(21)22/h3-10H,11-12H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
(4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 378.41 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 5101600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).