2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(1-phenylethyl)acetamide

C23H19ClF3N3O5S — CID 5203568

IUPAC2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C23H19ClF3N3O5S/c1-15(16-6-3-2-4-7-16)28-22(31)14-29(18-9-5-8-17(12-18)23(25,26)27)36(34,35)19-10-11-20(24)21(13-19)30(32)33/h2-13,15H,14H2,1H3,(H,28,31)
InChIKeyPAIAIIFALHBCIP-UHFFFAOYSA-N
MW541.94 g/mol
LogP5.34
Rot. Bonds8

About 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(1-phenylethyl)acetamide

2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(1-phenylethyl)acetamide (PubChem CID 5203568) has the molecular formula C23H19ClF3N3O5S and a molecular weight of 541.94 g/mol. Its IUPAC name is 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(1-phenylethyl)acetamide
PubChem CID5203568
Molecular FormulaC23H19ClF3N3O5S
Molecular Weight541.94 g/mol
Exact Mass541.07
IUPAC Name2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C23H19ClF3N3O5S/c1-15(16-6-3-2-4-7-16)28-22(31)14-29(18-9-5-8-17(12-18)23(25,26)27)36(34,35)19-10-11-20(24)21(13-19)30(32)33/h2-13,15H,14H2,1H3,(H,28,31)
InChIKeyPAIAIIFALHBCIP-UHFFFAOYSA-N
XLogP5.34
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.94
LogP ≤ 55.34
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-(1-phenylethyl)acetamide?
The IUPAC name of 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(1-phenylethyl)acetamide (CID 5203568) is 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(1-phenylethyl)acetamide is CC(NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(1-phenylethyl)acetamide?
The InChIKey is PAIAIIFALHBCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O5S/c1-15(16-6-3-2-4-7-16)28-22(31)14-29(18-9-5-8-17(12-18)23(25,26)27)36(34,35)19-10-11-20(24)21(13-19)30(32)33/h2-13,15H,14H2,1H3,(H,28,31).
What are the key properties of 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(1-phenylethyl)acetamide?
2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(1-phenylethyl)acetamide has a molecular weight of 541.94 g/mol, XLogP of 5.34, 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-(1-phenylethyl)acetamide is sourced from PubChem (CID 5203568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).