7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid

C17H14ClNO4S — CID 155589443

IUPAC7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2ccc(NCc3ccccc3Cl)cc2c1
InChIInChI=1S/C17H14ClNO4S/c18-16-4-2-1-3-11(16)10-19-13-5-6-15-12(7-13)8-14(9-17(15)20)24(21,22)23/h1-9,19-20H,10H2,(H,21,22,23)
InChIKeyONZYGDRWQARZKC-UHFFFAOYSA-N
MW363.82 g/mol
LogP4.06
Rot. Bonds4

About 7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid

7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 155589443) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID155589443
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Name7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2ccc(NCc3ccccc3Cl)cc2c1
InChIInChI=1S/C17H14ClNO4S/c18-16-4-2-1-3-11(16)10-19-13-5-6-15-12(7-13)8-14(9-17(15)20)24(21,22)23/h1-9,19-20H,10H2,(H,21,22,23)
InChIKeyONZYGDRWQARZKC-UHFFFAOYSA-N
XLogP4.06
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
CID 155589449
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
CID 87126465
CID 87126465
7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 175367614
formaldehyde;bis(4-[(2-hydroxyphenyl)methylamino]benzenesulfonic acid)
CID 175244265
4-[(2-chlorophenyl)methylamino]phenol
CID 18778398
3-chloro-5-hydroxynaphthalene-2,7-disulfonic acid
CID 86057490
2-[(3,4-dichloroanilino)methyl]phenol
CID 5078127
2-amino-5-[(2-chlorophenyl)methylamino]benzoic acid
CID 54887803
3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
CID 15450962
4-hydroxy-7-[[4-[[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674250
N-[2-chloro-4-[(2-chlorophenyl)methylamino]phenyl]methanesulfonamide
CID 43744735

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid (CID 155589443) is 7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid is O=S(=O)(O)c1cc(O)c2ccc(NCc3ccccc3Cl)cc2c1.
What is the InChIKey of 7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is ONZYGDRWQARZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c18-16-4-2-1-3-11(16)10-19-13-5-6-15-12(7-13)8-14(9-17(15)20)24(21,22)23/h1-9,19-20H,10H2,(H,21,22,23).
What are the key properties of 7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid?
7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 363.82 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 155589443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).