2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide

C18H19Cl2N3O4S — CID 164663534

IUPAC2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide
SMILESNc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)C2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C18H19Cl2N3O4S/c19-11-5-12(20)7-14(6-11)22-18(25)8-23(15-3-1-13(21)2-4-15)16-9-28(26,27)10-17(16)24/h1-7,16-17,24H,8-10,21H2,(H,22,25)
InChIKeyCMRHQYIIWOKFQP-UHFFFAOYSA-N
MW444.34 g/mol
LogP2.18
Rot. Bonds5

About 2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide

2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide (PubChem CID 164663534) has the molecular formula C18H19Cl2N3O4S and a molecular weight of 444.34 g/mol. Its IUPAC name is 2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide
PubChem CID164663534
Molecular FormulaC18H19Cl2N3O4S
Molecular Weight444.34 g/mol
Exact Mass443.05
IUPAC Name2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide
SMILESNc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)C2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C18H19Cl2N3O4S/c19-11-5-12(20)7-14(6-11)22-18(25)8-23(15-3-1-13(21)2-4-15)16-9-28(26,27)10-17(16)24/h1-7,16-17,24H,8-10,21H2,(H,22,25)
InChIKeyCMRHQYIIWOKFQP-UHFFFAOYSA-N
XLogP2.18
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide (CID 164663534) is 2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide is Nc1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)C2CS(=O)(=O)CC2O)cc1.
What is the InChIKey of 2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is CMRHQYIIWOKFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O4S/c19-11-5-12(20)7-14(6-11)22-18(25)8-23(15-3-1-13(21)2-4-15)16-9-28(26,27)10-17(16)24/h1-7,16-17,24H,8-10,21H2,(H,22,25).
What are the key properties of 2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide?
2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 444.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-N-(4-hydroxy-1,1-dioxothiolan-3-yl)anilino)-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 164663534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).