2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid

C22H21NO4S — CID 68688661

IUPAC2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid
SMILESCc1ccc(N(c2ccc(CCc3ccccc3C(=O)O)cc2)S(=O)O)cc1
InChIInChI=1S/C22H21NO4S/c1-16-6-12-19(13-7-16)23(28(26)27)20-14-9-17(10-15-20)8-11-18-4-2-3-5-21(18)22(24)25/h2-7,9-10,12-15H,8,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyCLABPMAKSCGDNN-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.75
Rot. Bonds7

About 2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid

2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid (PubChem CID 68688661) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid
PubChem CID68688661
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid
SMILESCc1ccc(N(c2ccc(CCc3ccccc3C(=O)O)cc2)S(=O)O)cc1
InChIInChI=1S/C22H21NO4S/c1-16-6-12-19(13-7-16)23(28(26)27)20-14-9-17(10-15-20)8-11-18-4-2-3-5-21(18)22(24)25/h2-7,9-10,12-15H,8,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyCLABPMAKSCGDNN-UHFFFAOYSA-N
XLogP4.75
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.75
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

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CID 22015801
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1-methyl-4-[2-[2-(3-phenylprop-1-en-2-yl)phenyl]ethyl]benzene
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2-[5-[2-[naphthalen-2-yl(sulfino)amino]phenyl]pentyl]benzoic acid
CID 68690609
2-[3-(4-ethylphenyl)propyl]benzoic acid
CID 54190644
2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
2-[3-[2-[naphthalen-1-yl(sulfino)amino]phenyl]propyl]benzoic acid
CID 68690626
N-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-N-phenylbenzamide
CID 156791791
2-[2-(4-decoxyphenyl)ethyl]benzoic acid
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CID 22404884

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid (CID 68688661) is 2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid is Cc1ccc(N(c2ccc(CCc3ccccc3C(=O)O)cc2)S(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid?
The InChIKey is CLABPMAKSCGDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-16-6-12-19(13-7-16)23(28(26)27)20-14-9-17(10-15-20)8-11-18-4-2-3-5-21(18)22(24)25/h2-7,9-10,12-15H,8,11H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid?
2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid has a molecular weight of 395.48 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68688661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).