2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide

C22H16Cl2F3N3O5S — CID 3885032

IUPAC2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide
SMILESO=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1Cl
InChIInChI=1S/C22H16Cl2F3N3O5S/c23-18-7-2-1-4-14(18)12-28-21(31)13-29(16-6-3-5-15(10-16)22(25,26)27)36(34,35)17-8-9-19(24)20(11-17)30(32)33/h1-11H,12-13H2,(H,28,31)
InChIKeyNSHLZHMSTOYRRW-UHFFFAOYSA-N
MW562.35 g/mol
LogP5.43
Rot. Bonds8

About 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide

2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 3885032) has the molecular formula C22H16Cl2F3N3O5S and a molecular weight of 562.35 g/mol. Its IUPAC name is 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide
PubChem CID3885032
Molecular FormulaC22H16Cl2F3N3O5S
Molecular Weight562.35 g/mol
Exact Mass561.01
IUPAC Name2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide
SMILESO=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1Cl
InChIInChI=1S/C22H16Cl2F3N3O5S/c23-18-7-2-1-4-14(18)12-28-21(31)13-29(16-6-3-5-15(10-16)22(25,26)27)36(34,35)17-8-9-19(24)20(11-17)30(32)33/h1-11H,12-13H2,(H,28,31)
InChIKeyNSHLZHMSTOYRRW-UHFFFAOYSA-N
XLogP5.43
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.35
LogP ≤ 55.43
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-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide (CID 3885032) is 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide is O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1Cl.
What is the InChIKey of 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide?
The InChIKey is NSHLZHMSTOYRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3N3O5S/c23-18-7-2-1-4-14(18)12-28-21(31)13-29(16-6-3-5-15(10-16)22(25,26)27)36(34,35)17-8-9-19(24)20(11-17)30(32)33/h1-11H,12-13H2,(H,28,31).
What are the key properties of 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide?
2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 562.35 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 3885032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).