3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid

C22H19ClN2O5S — CID 21075529

IUPAC3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
SMILESNC(=O)C(c1ccccc1)N(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O5S/c23-18-9-11-19(12-10-18)31(29,30)25(14-15-5-4-8-17(13-15)22(27)28)20(21(24)26)16-6-2-1-3-7-16/h1-13,20H,14H2,(H2,24,26)(H,27,28)
InChIKeyONLNZFNIBLMOTP-UHFFFAOYSA-N
MW458.92 g/mol
LogP3.46
Rot. Bonds8

About 3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid

3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid (PubChem CID 21075529) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is 3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
PubChem CID21075529
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
SMILESNC(=O)C(c1ccccc1)N(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O5S/c23-18-9-11-19(12-10-18)31(29,30)25(14-15-5-4-8-17(13-15)22(27)28)20(21(24)26)16-6-2-1-3-7-16/h1-13,20H,14H2,(H2,24,26)(H,27,28)
InChIKeyONLNZFNIBLMOTP-UHFFFAOYSA-N
XLogP3.46
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid with MolForge

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide
CID 21075502
2-[(4-chlorophenyl)sulfonyl-[[3-(difluoromethoxy)phenyl]methyl]amino]-2-phenylacetamide
CID 21075497
3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid
CID 67117598
2-[(4-chlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]-2-phenylacetamide
CID 21075494
2-[(4-chlorophenyl)sulfonyl-[[3-(2-fluorophenoxy)phenyl]methyl]amino]-2-phenylacetamide
CID 21075488
2-[(4-chlorophenyl)sulfonyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]-2-phenylacetamide
CID 21075524
2-[(4-chlorophenyl)sulfonyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-phenylacetamide
CID 21075487
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]amino]-2-phenylacetamide
CID 11620236
2-[(4-chlorophenyl)sulfonyl-[[4-(thiadiazol-4-yl)phenyl]methyl]amino]-2-phenylacetamide
CID 21075505
2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methyl-(4-chlorophenyl)sulfonylamino]-2-phenylacetamide
CID 21075566
(2R)-2-[(4-chlorophenyl)sulfonyl-[2-[2-(trifluoromethyl)phenyl]ethyl]amino]-2-phenylacetamide
CID 174508527
2-[(4-chlorophenyl)sulfonyl-[2-[4-(trifluoromethoxy)phenyl]ethyl]amino]-2-phenylacetamide
CID 174508550

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid (CID 21075529) is 3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid is NC(=O)C(c1ccccc1)N(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is ONLNZFNIBLMOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c23-18-9-11-19(12-10-18)31(29,30)25(14-15-5-4-8-17(13-15)22(27)28)20(21(24)26)16-6-2-1-3-7-16/h1-13,20H,14H2,(H2,24,26)(H,27,28).
What are the key properties of 3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid?
3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid has a molecular weight of 458.92 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 21075529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).