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

C22H16ClF4N3O5S — CID 5015783

IUPAC2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccc(F)cc1
InChIInChI=1S/C22H16ClF4N3O5S/c23-19-9-8-18(11-20(19)30(32)33)36(34,35)29(17-3-1-2-15(10-17)22(25,26)27)13-21(31)28-12-14-4-6-16(24)7-5-14/h1-11H,12-13H2,(H,28,31)
InChIKeyYJWNZXCKCBKZDT-UHFFFAOYSA-N
MW545.90 g/mol
LogP4.92
Rot. Bonds8

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

2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 5015783) has the molecular formula C22H16ClF4N3O5S and a molecular weight of 545.90 g/mol. Its IUPAC name is 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID5015783
Molecular FormulaC22H16ClF4N3O5S
Molecular Weight545.90 g/mol
Exact Mass545.04
IUPAC Name2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccc(F)cc1
InChIInChI=1S/C22H16ClF4N3O5S/c23-19-9-8-18(11-20(19)30(32)33)36(34,35)29(17-3-1-2-15(10-17)22(25,26)27)13-21(31)28-12-14-4-6-16(24)7-5-14/h1-11H,12-13H2,(H,28,31)
InChIKeyYJWNZXCKCBKZDT-UHFFFAOYSA-N
XLogP4.92
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.90
LogP ≤ 54.92
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-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide (CID 5015783) is 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is YJWNZXCKCBKZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N3O5S/c23-19-9-8-18(11-20(19)30(32)33)36(34,35)29(17-3-1-2-15(10-17)22(25,26)27)13-21(31)28-12-14-4-6-16(24)7-5-14/h1-11H,12-13H2,(H,28,31).
What are the key properties of 2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide?
2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 545.90 g/mol, XLogP of 4.92, 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-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 5015783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).