CID 173174462

C14H13NNaO6S — CID 173174462

IUPAC—
SMILESCC(=O)CC(=O)Nc1cc(S(=O)(=O)O)c(O)c2ccccc12.[Na]
InChIInChI=1S/C14H13NO6S.Na/c1-8(16)6-13(17)15-11-7-12(22(19,20)21)14(18)10-5-3-2-4-9(10)11;/h2-5,7,18H,6H2,1H3,(H,15,17)(H,19,20,21);
InChIKeyHYIRVLNXDVAEHQ-UHFFFAOYSA-N
MW346.32 g/mol
LogP1.33
Rot. Bonds4

About CID 173174462

CID 173174462 (PubChem CID 173174462) has the molecular formula C14H13NNaO6S and a molecular weight of 346.32 g/mol.

Molecular Properties

Compound NameCID 173174462
PubChem CID173174462
Molecular FormulaC14H13NNaO6S
Molecular Weight346.32 g/mol
Exact Mass346.04
IUPAC Name—
SMILESCC(=O)CC(=O)Nc1cc(S(=O)(=O)O)c(O)c2ccccc12.[Na]
InChIInChI=1S/C14H13NO6S.Na/c1-8(16)6-13(17)15-11-7-12(22(19,20)21)14(18)10-5-3-2-4-9(10)11;/h2-5,7,18H,6H2,1H3,(H,15,17)(H,19,20,21);
InChIKeyHYIRVLNXDVAEHQ-UHFFFAOYSA-N
XLogP1.33
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 173174462 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

1-hydroxy-4-[[5-[[2-[3-[(4-hydroxy-3-sulfonaphthalen-1-yl)carbamoyl]-4-methylanilino]-2-oxoacetyl]amino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid
CID 88689666
sodium;4-acetamidonaphthalene-1,2-disulfonic acid;hydride
CID 174665059
4-bromo-1-hydroxynaphthalene-2-sulfonic acid
CID 88757992
3-acetyl-4-hydroxynaphthalene-1-sulfonic acid
CID 121013601
5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid
CID 18365872
3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide
CID 121217123
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid
CID 54486793
3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid
CID 19987122
3-oxo-N-phenylbutanamide
CID 161275903
4-hydroxy-3-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348337
naphthalene-1-sulfonic acid;propan-2-one
CID 159625116

Frequently Asked Questions

What is the IUPAC name of CID 173174462?
The IUPAC name of CID 173174462 (CID 173174462) is not available.
What is the SMILES notation for CID 173174462?
The canonical SMILES for CID 173174462 is CC(=O)CC(=O)Nc1cc(S(=O)(=O)O)c(O)c2ccccc12.[Na].
What is the InChIKey of CID 173174462?
The InChIKey is HYIRVLNXDVAEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S.Na/c1-8(16)6-13(17)15-11-7-12(22(19,20)21)14(18)10-5-3-2-4-9(10)11;/h2-5,7,18H,6H2,1H3,(H,15,17)(H,19,20,21);.
What are the key properties of CID 173174462?
CID 173174462 has a molecular weight of 346.32 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173174462 is sourced from PubChem (CID 173174462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).