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

C17H18N2O9S — CID 2961091

IUPACmethyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O9S/c1-25-13-9-12(17(20)28-4)14(16(27-3)15(13)26-2)18-29(23,24)11-7-5-6-10(8-11)19(21)22/h5-9,18H,1-4H3
InChIKeyHDZWWLYMMCVYPD-UHFFFAOYSA-N
MW426.40 g/mol
LogP2.21
Rot. Bonds8

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

methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate (PubChem CID 2961091) has the molecular formula C17H18N2O9S and a molecular weight of 426.40 g/mol. Its IUPAC name is methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate
PubChem CID2961091
Molecular FormulaC17H18N2O9S
Molecular Weight426.40 g/mol
Exact Mass426.07
IUPAC Namemethyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O9S/c1-25-13-9-12(17(20)28-4)14(16(27-3)15(13)26-2)18-29(23,24)11-7-5-6-10(8-11)19(21)22/h5-9,18H,1-4H3
InChIKeyHDZWWLYMMCVYPD-UHFFFAOYSA-N
XLogP2.21
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,4,5-trimethoxy-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoate
CID 55362483
3,4,5-trimethoxy-2-[(3-methoxycarbonylphenyl)sulfonylamino]benzoic acid
CID 31703151
2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 55894761
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
methyl 2-[(3,5-dichlorophenyl)sulfonylamino]-3,4,5-trimethoxybenzoate
CID 2799262
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide
CID 22759589
methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824340
3-nitro-N-[3-(3,4,5-trimethoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 3333042
2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide
CID 42959841
N-methyl-4-[(3-nitrophenyl)sulfonylamino]-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 4854406
N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2952239

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate (CID 2961091) is methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate is COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is HDZWWLYMMCVYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O9S/c1-25-13-9-12(17(20)28-4)14(16(27-3)15(13)26-2)18-29(23,24)11-7-5-6-10(8-11)19(21)22/h5-9,18H,1-4H3.
What are the key properties of methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate?
methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 426.40 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2961091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).