3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid

C23H21FN2O5S — CID 58009575

IUPAC3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)O)c2)c2cccc(F)c2)cc1
InChIInChI=1S/C23H21FN2O5S/c1-16-8-10-21(11-9-16)32(30,31)26(20-7-3-6-19(24)13-20)15-22(27)25-14-17-4-2-5-18(12-17)23(28)29/h2-13H,14-15H2,1H3,(H,25,27)(H,28,29)
InChIKeyPUNQXFBSOSYVFV-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.34
Rot. Bonds8

About 3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid

3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid (PubChem CID 58009575) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
PubChem CID58009575
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)O)c2)c2cccc(F)c2)cc1
InChIInChI=1S/C23H21FN2O5S/c1-16-8-10-21(11-9-16)32(30,31)26(20-7-3-6-19(24)13-20)15-22(27)25-14-17-4-2-5-18(12-17)23(28)29/h2-13H,14-15H2,1H3,(H,25,27)(H,28,29)
InChIKeyPUNQXFBSOSYVFV-UHFFFAOYSA-N
XLogP3.34
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009510
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 30263816
3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid
CID 58009717
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 2279432
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 30272987
3-[[[2-[3-chloro-2-(2-hydroxyethyl)-N-(4-methylphenyl)sulfonylanilino]acetyl]amino]methyl]benzoic acid
CID 58009619
N-benzyl-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51345394
N-benzyl-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 4240741
N,N-dimethyl-3-[[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzamide
CID 46415351
3-[[[2-[(1-acetyl-2,3-dihydroindol-7-yl)-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzoic acid
CID 58009567
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 51343851
2-[N-(benzenesulfonyl)-3-fluoroanilino]-N-[(2-fluorophenyl)methyl]acetamide
CID 31254367

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid (CID 58009575) is 3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)O)c2)c2cccc(F)c2)cc1.
What is the InChIKey of 3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid?
The InChIKey is PUNQXFBSOSYVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c1-16-8-10-21(11-9-16)32(30,31)26(20-7-3-6-19(24)13-20)15-22(27)25-14-17-4-2-5-18(12-17)23(28)29/h2-13H,14-15H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid?
3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid has a molecular weight of 456.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58009575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).