sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate

C14H12NNaO5S — CID 54719017

IUPACsodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate
SMILESC/C(O)=C/C(=O)Nc1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+]
InChIInChI=1S/C14H13NO5S.Na/c1-9(16)8-14(17)15-12-6-7-13(21(18,19)20)11-5-3-2-4-10(11)12;/h2-8,16H,1H3,(H,15,17)(H,18,19,20);/q;+1/p-1/b9-8-;
InChIKeyYCXJWNHWIKQRLV-UOQXYWCXSA-M
MW329.31 g/mol
LogP-0.85
Rot. Bonds3

About sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate

sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate (PubChem CID 54719017) has the molecular formula C14H12NNaO5S and a molecular weight of 329.31 g/mol. Its IUPAC name is sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate
PubChem CID54719017
Molecular FormulaC14H12NNaO5S
Molecular Weight329.31 g/mol
Exact Mass329.03
IUPAC Namesodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate
SMILESC/C(O)=C/C(=O)Nc1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+]
InChIInChI=1S/C14H13NO5S.Na/c1-9(16)8-14(17)15-12-6-7-13(21(18,19)20)11-5-3-2-4-10(11)12;/h2-8,16H,1H3,(H,15,17)(H,18,19,20);/q;+1/p-1/b9-8-;
InChIKeyYCXJWNHWIKQRLV-UOQXYWCXSA-M
XLogP-0.85
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate 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

4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid
CID 54719018
tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate
CID 163914279
4-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(4-sulfonatonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonate
CID 10234948
N-(2,4-dimethylphenyl)-3-hydroxybut-2-enamide
CID 86134695
sodium 4-chloronaphthalene-1-sulfonate
CID 23667684
4-(methylcarbamothioylamino)naphthalene-1-sulfonic acid
CID 59940230
N-(5-sulfamoylnaphthalen-1-yl)acetamide
CID 3403698
sodium 4-propylnaphthalene-1-sulfonate
CID 23722881
disodium;4-[(2E)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonate
CID 71773123
disodium;5-sulfonatonaphthalene-1-carboxylate
CID 160700903
sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate
CID 25059324
5-sulfonaphthalene-1-sulfonate
CID 3517121

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate?
The IUPAC name of sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate (CID 54719017) is sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate.
What is the SMILES notation for sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate?
The canonical SMILES for sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate is C/C(O)=C/C(=O)Nc1ccc(S(=O)(=O)[O-])c2ccccc12.[Na+].
What is the InChIKey of sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate?
The InChIKey is YCXJWNHWIKQRLV-UOQXYWCXSA-M. The full InChI is InChI=1S/C14H13NO5S.Na/c1-9(16)8-14(17)15-12-6-7-13(21(18,19)20)11-5-3-2-4-10(11)12;/h2-8,16H,1H3,(H,15,17)(H,18,19,20);/q;+1/p-1/b9-8-;.
What are the key properties of sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate?
sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate has a molecular weight of 329.31 g/mol, XLogP of -0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate is sourced from PubChem (CID 54719017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).