4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid

C12H11ClN2O5S — CID 45039317

IUPAC4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid
SMILES[2H]c1oc(C([2H])([2H])Nc2cc(Cl)c(S(N)(=O)=O)cc2C(=O)O)c([2H])c1[2H]
InChIInChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/i1D,2D,3D,6D2
InChIKeyZZUFCTLCJUWOSV-JZOBIDBQSA-N
MW335.78 g/mol
LogP1.89
Rot. Bonds5

About 4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid

4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid (PubChem CID 45039317) has the molecular formula C12H11ClN2O5S and a molecular weight of 335.78 g/mol. Its IUPAC name is 4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid
PubChem CID45039317
Molecular FormulaC12H11ClN2O5S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid
SMILES[2H]c1oc(C([2H])([2H])Nc2cc(Cl)c(S(N)(=O)=O)cc2C(=O)O)c([2H])c1[2H]
InChIInChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/i1D,2D,3D,6D2
InChIKeyZZUFCTLCJUWOSV-JZOBIDBQSA-N
XLogP1.89
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid?
The IUPAC name of 4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid (CID 45039317) is 4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid is [2H]c1oc(C([2H])([2H])Nc2cc(Cl)c(S(N)(=O)=O)cc2C(=O)O)c([2H])c1[2H].
What is the InChIKey of 4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid?
The InChIKey is ZZUFCTLCJUWOSV-JZOBIDBQSA-N. The full InChI is InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/i1D,2D,3D,6D2.
What are the key properties of 4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid?
4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid has a molecular weight of 335.78 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[dideuterio-(3,4,5-trideuteriofuran-2-yl)methyl]amino]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 45039317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).