2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate

C17H18N2O6S — CID 8002850

IUPAC2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)NCCOC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C17H18N2O6S/c1-12-3-6-15(7-4-12)26(23,24)18-9-10-25-17(20)14-5-8-16(19(21)22)13(2)11-14/h3-8,11,18H,9-10H2,1-2H3
InChIKeyCADVISMTSLGBSS-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.35
Rot. Bonds7

About 2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate

2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate (PubChem CID 8002850) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate
PubChem CID8002850
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)NCCOC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C17H18N2O6S/c1-12-3-6-15(7-4-12)26(23,24)18-9-10-25-17(20)14-5-8-16(19(21)22)13(2)11-14/h3-8,11,18H,9-10H2,1-2H3
InChIKeyCADVISMTSLGBSS-UHFFFAOYSA-N
XLogP2.35
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 8002918
2-(3H-isoindol-1-ylamino)ethyl 3-methyl-4-nitrobenzoate
CID 58727280
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
2-[(2,5-dimethylphenyl)sulfonylamino]ethyl 4-hydroxybenzoate
CID 139957937
[(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate
CID 96542030
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate
CID 23469143
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 2488807
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 4001820
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
N-(3-aminobutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119972738

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate (CID 8002850) is 2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate is Cc1ccc(S(=O)(=O)NCCOC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate?
The InChIKey is CADVISMTSLGBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-12-3-6-15(7-4-12)26(23,24)18-9-10-25-17(20)14-5-8-16(19(21)22)13(2)11-14/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate?
2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate has a molecular weight of 378.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 8002850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).