2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid

C22H17NO3S — CID 141455279

IUPAC2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid
SMILESCS(=O)Nc1cccc(-c2c(C#Cc3ccccc3)cccc2C(=O)O)c1
InChIInChI=1S/C22H17NO3S/c1-27(26)23-19-11-5-10-18(15-19)21-17(9-6-12-20(21)22(24)25)14-13-16-7-3-2-4-8-16/h2-12,15,23H,1H3,(H,24,25)
InChIKeyJXNSVDDBFIWPGM-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.16
Rot. Bonds4

About 2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid

2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid (PubChem CID 141455279) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid.

Molecular Properties

Compound Name2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid
PubChem CID141455279
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid
SMILESCS(=O)Nc1cccc(-c2c(C#Cc3ccccc3)cccc2C(=O)O)c1
InChIInChI=1S/C22H17NO3S/c1-27(26)23-19-11-5-10-18(15-19)21-17(9-6-12-20(21)22(24)25)14-13-16-7-3-2-4-8-16/h2-12,15,23H,1H3,(H,24,25)
InChIKeyJXNSVDDBFIWPGM-UHFFFAOYSA-N
XLogP4.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid
CID 141455280
2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078493
2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078380
3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid
CID 118078273
2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078429
2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid
CID 118078238
2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid
CID 118078035
2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078388
2-amino-3-(2-phenylethynyl)benzoic acid
CID 79400751
2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid
CID 150178179
2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078573
3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688551

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid?
The IUPAC name of 2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid (CID 141455279) is 2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid.
What is the SMILES notation for 2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid?
The canonical SMILES for 2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid is CS(=O)Nc1cccc(-c2c(C#Cc3ccccc3)cccc2C(=O)O)c1.
What is the InChIKey of 2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid?
The InChIKey is JXNSVDDBFIWPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c1-27(26)23-19-11-5-10-18(15-19)21-17(9-6-12-20(21)22(24)25)14-13-16-7-3-2-4-8-16/h2-12,15,23H,1H3,(H,24,25).
What are the key properties of 2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid?
2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid is sourced from PubChem (CID 141455279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).