2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid

C28H27NO4S — CID 68690609

IUPAC2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid
SMILESO=C(O)c1ccccc1CCCCCc1ccccc1N(c1ccc2ccccc2c1)S(=O)O
InChIInChI=1S/C28H27NO4S/c30-28(31)26-16-8-6-12-22(26)11-2-1-3-13-23-14-7-9-17-27(23)29(34(32)33)25-19-18-21-10-4-5-15-24(21)20-25/h4-10,12,14-20H,1-3,11,13H2,(H,30,31)(H,32,33)
InChIKeyYVCIWVOJQMCWTG-UHFFFAOYSA-N
MW473.59 g/mol
LogP6.77
Rot. Bonds10

About 2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid

2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid (PubChem CID 68690609) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is 2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid
PubChem CID68690609
Molecular FormulaC28H27NO4S
Molecular Weight473.59 g/mol
Exact Mass473.17
IUPAC Name2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid
SMILESO=C(O)c1ccccc1CCCCCc1ccccc1N(c1ccc2ccccc2c1)S(=O)O
InChIInChI=1S/C28H27NO4S/c30-28(31)26-16-8-6-12-22(26)11-2-1-3-13-23-14-7-9-17-27(23)29(34(32)33)25-19-18-21-10-4-5-15-24(21)20-25/h4-10,12,14-20H,1-3,11,13H2,(H,30,31)(H,32,33)
InChIKeyYVCIWVOJQMCWTG-UHFFFAOYSA-N
XLogP6.77
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid
CID 68690626
2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid
CID 68688661
2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene
CID 68692762
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-(6-methylheptyl)benzoic acid
CID 23133407
2-(3-fluoropropyl)benzoic acid
CID 83856062
2-[5-[2-(benzenesulfonamido)phenyl]pentyl]benzoic acid;2-[5-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]pentyl]benzoic acid;2-[5-[2-(naphthalen-2-ylsulfonylamino)phenyl]pentyl]benzoic acid
CID 161441001
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037
azane;2-butylbenzoic acid
CID 174819524

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid?
The IUPAC name of 2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid (CID 68690609) is 2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid.
What is the SMILES notation for 2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid?
The canonical SMILES for 2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid is O=C(O)c1ccccc1CCCCCc1ccccc1N(c1ccc2ccccc2c1)S(=O)O.
What is the InChIKey of 2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid?
The InChIKey is YVCIWVOJQMCWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4S/c30-28(31)26-16-8-6-12-22(26)11-2-1-3-13-23-14-7-9-17-27(23)29(34(32)33)25-19-18-21-10-4-5-15-24(21)20-25/h4-10,12,14-20H,1-3,11,13H2,(H,30,31)(H,32,33).
What are the key properties of 2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid?
2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid has a molecular weight of 473.59 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid is sourced from PubChem (CID 68690609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).