4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid

C13H12ClNO5S — CID 18877404

IUPAC4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid
SMILESCC(Cl)C(=O)Nc1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C13H12ClNO5S/c1-7(14)13(17)15-12-9-5-3-2-4-8(9)11(6-10(12)16)21(18,19)20/h2-7,16H,1H3,(H,15,17)(H,18,19,20)
InChIKeyJJFYGPHGUSKMLB-UHFFFAOYSA-N
MW329.76 g/mol
LogP2.36
Rot. Bonds3

About 4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid

4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid (PubChem CID 18877404) has the molecular formula C13H12ClNO5S and a molecular weight of 329.76 g/mol. Its IUPAC name is 4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid
PubChem CID18877404
Molecular FormulaC13H12ClNO5S
Molecular Weight329.76 g/mol
Exact Mass329.01
IUPAC Name4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid
SMILESCC(Cl)C(=O)Nc1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C13H12ClNO5S/c1-7(14)13(17)15-12-9-5-3-2-4-8(9)11(6-10(12)16)21(18,19)20/h2-7,16H,1H3,(H,15,17)(H,18,19,20)
InChIKeyJJFYGPHGUSKMLB-UHFFFAOYSA-N
XLogP2.36
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid
CID 168610574
4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid
CID 168524118
3-hydroxy-4-[[4-[[2-[4-[(2-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689807
4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid
CID 44719976
3-acetyl-4-hydroxynaphthalene-1-sulfonic acid
CID 121013601
3-chloro-4-hydroxynaphthalene-1-sulfonic acid
CID 87294713
2-chloro-N-(2,4-dibromo-9,10-dioxoanthracen-1-yl)propanamide
CID 18877497
2-chloro-N-[2-(hydroxymethyl)phenyl]propanamide
CID 43700276
4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid
CID 176732788
4-hydroxynaphthalene-1-sulfonic acid
CID 6791
(2S)-2-chloro-N-(3-chlorophenyl)propanamide
CID 2404784
5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid
CID 23348164

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid (CID 18877404) is 4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid is CC(Cl)C(=O)Nc1c(O)cc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is JJFYGPHGUSKMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5S/c1-7(14)13(17)15-12-9-5-3-2-4-8(9)11(6-10(12)16)21(18,19)20/h2-7,16H,1H3,(H,15,17)(H,18,19,20).
What are the key properties of 4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid?
4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 329.76 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 18877404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).