2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid

C22H23ClN2O6S — CID 69022502

IUPAC2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid
SMILESC=CCC(=O)N(CC(=O)O)CC(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O6S/c1-2-6-20(26)25(15-21(27)28)14-17(13-16-7-4-3-5-8-16)22(29)24-32(30,31)19-11-9-18(23)10-12-19/h2-5,7-12,17H,1,6,13-15H2,(H,24,29)(H,27,28)
InChIKeyGKNQRVUDZRXNMQ-UHFFFAOYSA-N
MW478.95 g/mol
LogP2.49
Rot. Bonds11

About 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid

2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid (PubChem CID 69022502) has the molecular formula C22H23ClN2O6S and a molecular weight of 478.95 g/mol. Its IUPAC name is 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid
PubChem CID69022502
Molecular FormulaC22H23ClN2O6S
Molecular Weight478.95 g/mol
Exact Mass478.10
IUPAC Name2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid
SMILESC=CCC(=O)N(CC(=O)O)CC(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O6S/c1-2-6-20(26)25(15-21(27)28)14-17(13-16-7-4-3-5-8-16)22(29)24-32(30,31)19-11-9-18(23)10-12-19/h2-5,7-12,17H,1,6,13-15H2,(H,24,29)(H,27,28)
InChIKeyGKNQRVUDZRXNMQ-UHFFFAOYSA-N
XLogP2.49
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 68510403
CID 68510403
N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)-2-phenylpropanamide
CID 110165955
tert-butyl-[2-[(3-chlorophenyl)methyl]-3-[(4-nitrophenyl)sulfonylamino]-3-oxopropyl]carbamic acid
CID 69020546
2-[(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 5108228
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-ethyl-3-phenylpropanamide
CID 41374224
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 7030623
methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate
CID 1363556
(2S)-2-[(4-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]pent-4-enamide
CID 118867192
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-(2,6-dichlorophenyl)-3-phenylpropanamide
CID 41374437
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
(2S)-N-(benzenesulfonyl)-2-[(4-chlorophenyl)methylamino]-2-phenylacetamide
CID 92842730

Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid?
The IUPAC name of 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid (CID 69022502) is 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid.
What is the SMILES notation for 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid?
The canonical SMILES for 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid is C=CCC(=O)N(CC(=O)O)CC(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid?
The InChIKey is GKNQRVUDZRXNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O6S/c1-2-6-20(26)25(15-21(27)28)14-17(13-16-7-4-3-5-8-16)22(29)24-32(30,31)19-11-9-18(23)10-12-19/h2-5,7-12,17H,1,6,13-15H2,(H,24,29)(H,27,28).
What are the key properties of 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid?
2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid has a molecular weight of 478.95 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzyl-3-[(4-chlorophenyl)sulfonylamino]-3-oxopropyl]-but-3-enoylamino]acetic acid is sourced from PubChem (CID 69022502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).