4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

C12H17N5O6S2 — CID 70477919

IUPAC4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(=O)Nc1nnc(S(N)(=O)=O)s1.NC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO3.C4H6N4O3S2/c9-4-8(12)5-1-2-6(10)7(11)3-5;1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1-3,8,10-12H,4,9H2;1H3,(H2,5,10,11)(H,6,7,9)/t8-;/m0./s1
InChIKeyOMHOASBHXHYJPH-QRPNPIFTSA-N
MW391.43 g/mol
LogP-0.77
Rot. Bonds4

About 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide

4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 70477919) has the molecular formula C12H17N5O6S2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID70477919
Molecular FormulaC12H17N5O6S2
Molecular Weight391.43 g/mol
Exact Mass391.06
IUPAC Name4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(=O)Nc1nnc(S(N)(=O)=O)s1.NC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO3.C4H6N4O3S2/c9-4-8(12)5-1-2-6(10)7(11)3-5;1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1-3,8,10-12H,4,9H2;1H3,(H2,5,10,11)(H,6,7,9)/t8-;/m0./s1
InChIKeyOMHOASBHXHYJPH-QRPNPIFTSA-N
XLogP-0.77
TPSA201.75 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 5-0.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide (CID 70477919) is 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide is CC(=O)Nc1nnc(S(N)(=O)=O)s1.NC[C@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is OMHOASBHXHYJPH-QRPNPIFTSA-N. The full InChI is InChI=1S/C8H11NO3.C4H6N4O3S2/c9-4-8(12)5-1-2-6(10)7(11)3-5;1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1-3,8,10-12H,4,9H2;1H3,(H2,5,10,11)(H,6,7,9)/t8-;/m0./s1.
What are the key properties of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide?
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 391.43 g/mol, XLogP of -0.77, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 70477919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).