3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid

C26H22N4O12S2 — CID 159284006

IUPAC3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid
SMILES[2H]c1c([2H])c([2H])c(Oc2c(N)cc(C(=O)O)cc2S(N)(=O)=O)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(Oc2c([N+](=O)[O-])cc(C(=O)O)cc2S(N)(=O)=O)c([2H])c1[2H]
InChIInChI=1S/C13H10N2O7S.C13H12N2O5S/c14-23(20,21)11-7-8(13(16)17)6-10(15(18)19)12(11)22-9-4-2-1-3-5-9;14-10-6-8(13(16)17)7-11(21(15,18)19)12(10)20-9-4-2-1-3-5-9/h1-7H,(H,16,17)(H2,14,20,21);1-7H,14H2,(H,16,17)(H2,15,18,19)/i2*1D,2D,3D,4D,5D
InChIKeyKZGVLFSVHCLKMH-RKPNVICXSA-N
MW656.67 g/mol
LogP3.14
Rot. Bonds9

About 3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid

3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid (PubChem CID 159284006) has the molecular formula C26H22N4O12S2 and a molecular weight of 656.67 g/mol. Its IUPAC name is 3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid
PubChem CID159284006
Molecular FormulaC26H22N4O12S2
Molecular Weight656.67 g/mol
Exact Mass656.13
IUPAC Name3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid
SMILES[2H]c1c([2H])c([2H])c(Oc2c(N)cc(C(=O)O)cc2S(N)(=O)=O)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(Oc2c([N+](=O)[O-])cc(C(=O)O)cc2S(N)(=O)=O)c([2H])c1[2H]
InChIInChI=1S/C13H10N2O7S.C13H12N2O5S/c14-23(20,21)11-7-8(13(16)17)6-10(15(18)19)12(11)22-9-4-2-1-3-5-9;14-10-6-8(13(16)17)7-11(21(15,18)19)12(10)20-9-4-2-1-3-5-9/h1-7H,(H,16,17)(H2,14,20,21);1-7H,14H2,(H,16,17)(H2,15,18,19)/i2*1D,2D,3D,4D,5D
InChIKeyKZGVLFSVHCLKMH-RKPNVICXSA-N
XLogP3.14
TPSA282.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid 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

3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid
CID 46782493
5-acetyl-3-nitro-2-phenoxybenzenesulfonamide
CID 90124633
4-(2,3,4,5,6-pentadeuteriophenoxy)-3-(propylamino)-5-sulfamoylbenzoic acid
CID 71315599
3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate
CID 160510007
4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312078
3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid
CID 12591396
3-amino-5-sulfamoyl-4-sulfanylbenzoic acid
CID 21497817
5-acetyl-2-methyl-3-nitrobenzenesulfonamide
CID 63839838
3-bromo-4-methoxy-5-nitrobenzoic acid;ethane
CID 166130561
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid
CID 167738502
4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312122

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid?
The IUPAC name of 3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid (CID 159284006) is 3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid is [2H]c1c([2H])c([2H])c(Oc2c(N)cc(C(=O)O)cc2S(N)(=O)=O)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(Oc2c([N+](=O)[O-])cc(C(=O)O)cc2S(N)(=O)=O)c([2H])c1[2H].
What is the InChIKey of 3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid?
The InChIKey is KZGVLFSVHCLKMH-RKPNVICXSA-N. The full InChI is InChI=1S/C13H10N2O7S.C13H12N2O5S/c14-23(20,21)11-7-8(13(16)17)6-10(15(18)19)12(11)22-9-4-2-1-3-5-9;14-10-6-8(13(16)17)7-11(21(15,18)19)12(10)20-9-4-2-1-3-5-9/h1-7H,(H,16,17)(H2,14,20,21);1-7H,14H2,(H,16,17)(H2,15,18,19)/i2*1D,2D,3D,4D,5D.
What are the key properties of 3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid?
3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid has a molecular weight of 656.67 g/mol, XLogP of 3.14, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid;3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 159284006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).