4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

C10H11N3O3S — CID 45040440

IUPAC4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILES[2H]c1c([2H])c(S(=O)(=O)Nc2cc(C)on2)c([2H])c([2H])c1N
InChIInChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)/i2D,3D,4D,5D
InChIKeyJLKIGFTWXXRPMT-QFFDRWTDSA-N
MW257.31 g/mol
LogP1.37
Rot. Bonds3

About 4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 45040440) has the molecular formula C10H11N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID45040440
Molecular FormulaC10H11N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILES[2H]c1c([2H])c(S(=O)(=O)Nc2cc(C)on2)c([2H])c([2H])c1N
InChIInChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)/i2D,3D,4D,5D
InChIKeyJLKIGFTWXXRPMT-QFFDRWTDSA-N
XLogP1.37
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Sulfamethoxazole
CID 5329
N(4)-acetylsulfamethoxazole
CID 65280
Sulfamethoxazole hydroxylamine
CID 114821
Sulfatroxazole
CID 31771
4-Nitrososulfamethoxazole
CID 125483
4-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 705643
4-Butyl-N-(5-methyl-3-isoxazolyl)benzenesulfonamide
CID 562945
N-(5-methyl-1,2-oxazol-3-yl)-4-propan-2-ylbenzenesulfonamide
CID 3436326
Acetylsulfisomezole
CID 87725
N-dimethyl-sulfamethoxazole
CID 162661006
5-Hydroxysulfamethoxazole
CID 10355717
4-N-methyl-sulfamethoxazole
CID 43154654

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 45040440) is 4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is [2H]c1c([2H])c(S(=O)(=O)Nc2cc(C)on2)c([2H])c([2H])c1N.
What is the InChIKey of 4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is JLKIGFTWXXRPMT-QFFDRWTDSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)/i2D,3D,4D,5D.
What are the key properties of 4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 257.31 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,3,5,6-tetradeuterio-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 45040440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).