ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate

C17H17ClN2O6S — CID 100529645

IUPACethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cc(N(CC)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C17H17ClN2O6S/c1-3-19(13-7-10-16(18)15(11-13)17(21)26-4-2)27(24,25)14-8-5-12(6-9-14)20(22)23/h5-11H,3-4H2,1-2H3
InChIKeyQQCXCCGKEYKOBX-UHFFFAOYSA-N
MW412.85 g/mol
LogP3.64
Rot. Bonds7

About ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate

ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate (PubChem CID 100529645) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
PubChem CID100529645
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Nameethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cc(N(CC)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C17H17ClN2O6S/c1-3-19(13-7-10-16(18)15(11-13)17(21)26-4-2)27(24,25)14-8-5-12(6-9-14)20(22)23/h5-11H,3-4H2,1-2H3
InChIKeyQQCXCCGKEYKOBX-UHFFFAOYSA-N
XLogP3.64
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 53.64
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

methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529126
ethyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529657
ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529693
methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529138
ethyl 2-chloro-5-[(2,5-dichlorophenyl)sulfonyl-ethylamino]benzoate
CID 100509655
N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856
N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 94622914
ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529425
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631379
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate
CID 3914061
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100528191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate (CID 100529645) is ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate is CCOC(=O)c1cc(N(CC)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is QQCXCCGKEYKOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S/c1-3-19(13-7-10-16(18)15(11-13)17(21)26-4-2)27(24,25)14-8-5-12(6-9-14)20(22)23/h5-11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate?
ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 412.85 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 100529645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).