2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide

C22H18Cl2FN3O5S — CID 3377168

IUPAC2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccc(F)cc1
InChIInChI=1S/C22H18Cl2FN3O5S/c23-16-3-7-18(8-4-16)27(14-22(29)26-12-11-15-1-5-17(25)6-2-15)34(32,33)19-9-10-20(24)21(13-19)28(30)31/h1-10,13H,11-12,14H2,(H,26,29)
InChIKeyDCUMGOJZUONSPJ-UHFFFAOYSA-N
MW526.37 g/mol
LogP4.59
Rot. Bonds9

About 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide

2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 3377168) has the molecular formula C22H18Cl2FN3O5S and a molecular weight of 526.37 g/mol. Its IUPAC name is 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide
PubChem CID3377168
Molecular FormulaC22H18Cl2FN3O5S
Molecular Weight526.37 g/mol
Exact Mass525.03
IUPAC Name2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccc(F)cc1
InChIInChI=1S/C22H18Cl2FN3O5S/c23-16-3-7-18(8-4-16)27(14-22(29)26-12-11-15-1-5-17(25)6-2-15)34(32,33)19-9-10-20(24)21(13-19)28(30)31/h1-10,13H,11-12,14H2,(H,26,29)
InChIKeyDCUMGOJZUONSPJ-UHFFFAOYSA-N
XLogP4.59
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.37
LogP ≤ 54.59
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-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 3377168) is 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide is O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccc(F)cc1.
What is the InChIKey of 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is DCUMGOJZUONSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O5S/c23-16-3-7-18(8-4-16)27(14-22(29)26-12-11-15-1-5-17(25)6-2-15)34(32,33)19-9-10-20(24)21(13-19)28(30)31/h1-10,13H,11-12,14H2,(H,26,29).
What are the key properties of 2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide?
2-(4-chloro-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 526.37 g/mol, XLogP of 4.59, 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-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 3377168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).