2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide

C22H19Cl2N3O5S — CID 3979644

IUPAC2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccccc1
InChIInChI=1S/C22H19Cl2N3O5S/c23-17-6-8-18(9-7-17)26(15-22(28)25-13-12-16-4-2-1-3-5-16)33(31,32)19-10-11-20(24)21(14-19)27(29)30/h1-11,14H,12-13,15H2,(H,25,28)
InChIKeyCEFYHJWIKNOCFP-UHFFFAOYSA-N
MW508.38 g/mol
LogP4.46
Rot. Bonds9

About 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide

2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide (PubChem CID 3979644) has the molecular formula C22H19Cl2N3O5S and a molecular weight of 508.38 g/mol. Its IUPAC name is 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
PubChem CID3979644
Molecular FormulaC22H19Cl2N3O5S
Molecular Weight508.38 g/mol
Exact Mass507.04
IUPAC Name2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccccc1
InChIInChI=1S/C22H19Cl2N3O5S/c23-17-6-8-18(9-7-17)26(15-22(28)25-13-12-16-4-2-1-3-5-16)33(31,32)19-10-11-20(24)21(14-19)27(29)30/h1-11,14H,12-13,15H2,(H,25,28)
InChIKeyCEFYHJWIKNOCFP-UHFFFAOYSA-N
XLogP4.46
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide (CID 3979644) is 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide is O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccccc1.
What is the InChIKey of 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide?
The InChIKey is CEFYHJWIKNOCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O5S/c23-17-6-8-18(9-7-17)26(15-22(28)25-13-12-16-4-2-1-3-5-16)33(31,32)19-10-11-20(24)21(14-19)27(29)30/h1-11,14H,12-13,15H2,(H,25,28).
What are the key properties of 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide?
2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide has a molecular weight of 508.38 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3979644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).