1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene

C25H20NO4S- — CID 68690941

IUPAC1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene
SMILESO=C(O)c1cccc(CCc2ccc(N(c3cccc4ccccc34)S(=O)[O-])cc2)c1
InChIInChI=1S/C25H21NO4S/c27-25(28)21-8-3-5-19(17-21)12-11-18-13-15-22(16-14-18)26(31(29)30)24-10-4-7-20-6-1-2-9-23(20)24/h1-10,13-17H,11-12H2,(H,27,28)(H,29,30)/p-1
InChIKeyYJBZIZSYMRNPFI-UHFFFAOYSA-M
MW430.51 g/mol
LogP5.26
Rot. Bonds7

About 1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene

1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene (PubChem CID 68690941) has the molecular formula C25H20NO4S- and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene.

Molecular Properties

Compound Name1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene
PubChem CID68690941
Molecular FormulaC25H20NO4S-
Molecular Weight430.51 g/mol
Exact Mass430.11
IUPAC Name1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene
SMILESO=C(O)c1cccc(CCc2ccc(N(c3cccc4ccccc34)S(=O)[O-])cc2)c1
InChIInChI=1S/C25H21NO4S/c27-25(28)21-8-3-5-19(17-21)12-11-18-13-15-22(16-14-18)26(31(29)30)24-10-4-7-20-6-1-2-9-23(20)24/h1-10,13-17H,11-12H2,(H,27,28)(H,29,30)/p-1
InChIKeyYJBZIZSYMRNPFI-UHFFFAOYSA-M
XLogP5.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]quinoline
CID 68689373
3-[2-[3-[sulfino(thiophen-2-yl)amino]phenyl]ethyl]benzoic acid
CID 68692813
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite
CID 23682481
3-ethyl-N-methyl-N-naphthalen-1-ylbenzamide
CID 90124264
N-hydroxy-N-naphthalen-1-ylbenzamide
CID 12512835
3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium
CID 54058194
1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene
CID 91143671
3-[2-[3-[methyl-(2-phenylacetyl)amino]phenyl]ethyl]benzoic acid
CID 57069223
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[2-[acetyl(methyl)amino]ethyl]benzoic acid
CID 167729941
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene?
The IUPAC name of 1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene (CID 68690941) is 1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene.
What is the SMILES notation for 1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene?
The canonical SMILES for 1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene is O=C(O)c1cccc(CCc2ccc(N(c3cccc4ccccc34)S(=O)[O-])cc2)c1.
What is the InChIKey of 1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene?
The InChIKey is YJBZIZSYMRNPFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21NO4S/c27-25(28)21-8-3-5-19(17-21)12-11-18-13-15-22(16-14-18)26(31(29)30)24-10-4-7-20-6-1-2-9-23(20)24/h1-10,13-17H,11-12H2,(H,27,28)(H,29,30)/p-1.
What are the key properties of 1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene?
1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene has a molecular weight of 430.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene is sourced from PubChem (CID 68690941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).