methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate

C16H16N2O6S — CID 35509256

IUPACmethyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate
SMILESCCc1ccccc1NS(=O)(=O)c1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6S/c1-3-11-6-4-5-7-13(11)17-25(22,23)15-9-8-12(16(19)24-2)10-14(15)18(20)21/h4-10,17H,3H2,1-2H3
InChIKeyNDLOIWRPOOEXMQ-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.74
Rot. Bonds6

About methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate

methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate (PubChem CID 35509256) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate
PubChem CID35509256
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Namemethyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate
SMILESCCc1ccccc1NS(=O)(=O)c1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6S/c1-3-11-6-4-5-7-13(11)17-25(22,23)15-9-8-12(16(19)24-2)10-14(15)18(20)21/h4-10,17H,3H2,1-2H3
InChIKeyNDLOIWRPOOEXMQ-UHFFFAOYSA-N
XLogP2.74
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
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 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate
CID 135329160
N-(2-butylphenyl)-2-nitrobenzenesulfonamide
CID 22774386
4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide
CID 100971716
1-N,2-N-bis(2-ethylphenyl)benzene-1,2-disulfonamide
CID 25048038
(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7638369
methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate
CID 172616311
N-(2-ethylphenyl)-4-nitrobenzenesulfonamide
CID 3980128
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
N-(2-ethyl-6-methylphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18151538
methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate
CID 47077076
3-chloro-N-(2-ethylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8515892
4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide
CID 18148049

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate (CID 35509256) is methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate is CCc1ccccc1NS(=O)(=O)c1ccc(C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate?
The InChIKey is NDLOIWRPOOEXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-3-11-6-4-5-7-13(11)17-25(22,23)15-9-8-12(16(19)24-2)10-14(15)18(20)21/h4-10,17H,3H2,1-2H3.
What are the key properties of methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate?
methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate has a molecular weight of 364.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-ethylphenyl)sulfamoyl]-3-nitrobenzoate is sourced from PubChem (CID 35509256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).