2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid

C22H20ClNO5S2 — CID 174385993

IUPAC2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid
SMILESCC(=O)C(c1ccc(Cl)cc1)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)s1
InChIInChI=1S/C22H20ClNO5S2/c1-14(25)21(16-7-9-17(23)10-8-16)19-11-12-20(30-19)31(28,29)24-18(22(26)27)13-15-5-3-2-4-6-15/h2-12,18,21,24H,13H2,1H3,(H,26,27)
InChIKeyPSYORLJNKOXBMA-UHFFFAOYSA-N
MW477.99 g/mol
LogP4.10
Rot. Bonds9

About 2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid

2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 174385993) has the molecular formula C22H20ClNO5S2 and a molecular weight of 477.99 g/mol. Its IUPAC name is 2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID174385993
Molecular FormulaC22H20ClNO5S2
Molecular Weight477.99 g/mol
Exact Mass477.05
IUPAC Name2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid
SMILESCC(=O)C(c1ccc(Cl)cc1)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)s1
InChIInChI=1S/C22H20ClNO5S2/c1-14(25)21(16-7-9-17(23)10-8-16)19-11-12-20(30-19)31(28,29)24-18(22(26)27)13-15-5-3-2-4-6-15/h2-12,18,21,24H,13H2,1H3,(H,26,27)
InChIKeyPSYORLJNKOXBMA-UHFFFAOYSA-N
XLogP4.10
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
2-[[5-[(E)-(C,N-dimethylcarbonimidoyl)oxyiminomethyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid
CID 143065043
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-ethyl-3-phenylpropanamide
CID 41374224
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
(3R)-3-(4-chlorophenyl)-4-phenylbutan-2-one
CID 125485256
(2R)-2-amino-3-phenylpropanoic acid;(2R)-2-(methanesulfonamido)-3-phenylpropanoic acid
CID 22867971
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 41374254
(2R)-N-[(4-chlorophenyl)methyl]-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 92714827

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid (CID 174385993) is 2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid is CC(=O)C(c1ccc(Cl)cc1)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)s1.
What is the InChIKey of 2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is PSYORLJNKOXBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5S2/c1-14(25)21(16-7-9-17(23)10-8-16)19-11-12-20(30-19)31(28,29)24-18(22(26)27)13-15-5-3-2-4-6-15/h2-12,18,21,24H,13H2,1H3,(H,26,27).
What are the key properties of 2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid?
2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 477.99 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(4-chlorophenyl)-2-oxopropyl]thiophen-2-yl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 174385993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).