methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate

C17H18N2O8S — CID 4824340

IUPACmethyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O8S/c1-10-5-6-11(7-14(10)19(21)22)28(23,24)18-13-9-16(26-3)15(25-2)8-12(13)17(20)27-4/h5-9,18H,1-4H3
InChIKeyZTBPWQJJRZNUDO-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.51
Rot. Bonds7

About methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate

methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate (PubChem CID 4824340) has the molecular formula C17H18N2O8S and a molecular weight of 410.40 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
PubChem CID4824340
Molecular FormulaC17H18N2O8S
Molecular Weight410.40 g/mol
Exact Mass410.08
IUPAC Namemethyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O8S/c1-10-5-6-11(7-14(10)19(21)22)28(23,24)18-13-9-16(26-3)15(25-2)8-12(13)17(20)27-4/h5-9,18H,1-4H3
InChIKeyZTBPWQJJRZNUDO-UHFFFAOYSA-N
XLogP2.51
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 71878117
methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 3486727
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 8603632
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 2947742
methyl 4,5-dimethoxy-2-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]benzoate
CID 35508855
methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 7941100
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580523
N-(4-fluoro-2-methylphenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 4815997
2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 39846212
3,4,5-trimethoxy-N'-(4-methyl-3-nitrophenyl)sulfonylbenzohydrazide
CID 26680885
5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 21065061
methyl 2,4-difluoro-5-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate
CID 31808177

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate (CID 4824340) is methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is ZTBPWQJJRZNUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O8S/c1-10-5-6-11(7-14(10)19(21)22)28(23,24)18-13-9-16(26-3)15(25-2)8-12(13)17(20)27-4/h5-9,18H,1-4H3.
What are the key properties of methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate?
methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 410.40 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4824340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).