2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid

C26H23NO4S — CID 68690626

IUPAC2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid
SMILESO=C(O)c1ccccc1CCCc1ccccc1N(c1cccc2ccccc12)S(=O)O
InChIInChI=1S/C26H23NO4S/c28-26(29)23-16-5-2-10-20(23)12-7-14-21-11-3-6-17-24(21)27(32(30)31)25-18-8-13-19-9-1-4-15-22(19)25/h1-6,8-11,13,15-18H,7,12,14H2,(H,28,29)(H,30,31)
InChIKeyIYDLAMPRENLOHY-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.99
Rot. Bonds8

About 2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid

2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid (PubChem CID 68690626) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid
PubChem CID68690626
Molecular FormulaC26H23NO4S
Molecular Weight445.54 g/mol
Exact Mass445.13
IUPAC Name2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid
SMILESO=C(O)c1ccccc1CCCc1ccccc1N(c1cccc2ccccc12)S(=O)O
InChIInChI=1S/C26H23NO4S/c28-26(29)23-16-5-2-10-20(23)12-7-14-21-11-3-6-17-24(21)27(32(30)31)25-18-8-13-19-9-1-4-15-22(19)25/h1-6,8-11,13,15-18H,7,12,14H2,(H,28,29)(H,30,31)
InChIKeyIYDLAMPRENLOHY-UHFFFAOYSA-N
XLogP5.99
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid
CID 68690609
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
2-[2-[2-(2-carboxyphenyl)ethyl]-N-sulfinatoanilino]thiophene
CID 68692762
2-(3-fluoropropyl)benzoic acid
CID 83856062
2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid
CID 68688661
2-(naphthalen-1-yloxymethyl)benzoic acid
CID 43473128
2-[3-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propyl]benzoic acid
CID 68691274
azane;2-butylbenzoic acid
CID 174819524
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
methyl 2-[3-[ethyl(naphthalen-1-yl)amino]propyl]benzoate
CID 91341170
2-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethyl]benzoic acid
CID 68691994
2-[3-(4-ethylphenyl)propyl]benzoic acid
CID 54190644

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid?
The IUPAC name of 2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid (CID 68690626) is 2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid.
What is the SMILES notation for 2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid?
The canonical SMILES for 2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid is O=C(O)c1ccccc1CCCc1ccccc1N(c1cccc2ccccc12)S(=O)O.
What is the InChIKey of 2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid?
The InChIKey is IYDLAMPRENLOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4S/c28-26(29)23-16-5-2-10-20(23)12-7-14-21-11-3-6-17-24(21)27(32(30)31)25-18-8-13-19-9-1-4-15-22(19)25/h1-6,8-11,13,15-18H,7,12,14H2,(H,28,29)(H,30,31).
What are the key properties of 2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid?
2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid has a molecular weight of 445.54 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid is sourced from PubChem (CID 68690626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).