2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

C20H14ClF3N4O7S — CID 54759172

IUPAC2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc([N+](=O)[O-])cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13ClN4O5S.C2HF3O2/c19-16-11-13(23(25)26)6-9-15(16)18(24)21-12-4-7-14(8-5-12)29(27,28)22-17-3-1-2-10-20-17;3-2(4,5)1(6)7/h1-11H,(H,20,22)(H,21,24);(H,6,7)
InChIKeyLLARSPWYATVTNG-UHFFFAOYSA-N
MW546.87 g/mol
LogP4.33
Rot. Bonds6

About 2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 54759172) has the molecular formula C20H14ClF3N4O7S and a molecular weight of 546.87 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID54759172
Molecular FormulaC20H14ClF3N4O7S
Molecular Weight546.87 g/mol
Exact Mass546.02
IUPAC Name2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc([N+](=O)[O-])cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13ClN4O5S.C2HF3O2/c19-16-11-13(23(25)26)6-9-15(16)18(24)21-12-4-7-14(8-5-12)29(27,28)22-17-3-1-2-10-20-17;3-2(4,5)1(6)7/h1-11H,(H,20,22)(H,21,24);(H,6,7)
InChIKeyLLARSPWYATVTNG-UHFFFAOYSA-N
XLogP4.33
TPSA168.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.87
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

4-methyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 53257044
N-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 53257039
2,4-difluoro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 53257051
3,4-dichloro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 1078174
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054
2-chloro-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 1350235
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide
CID 1306199
4-(benzenesulfonamido)-2-chloro-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 99942022
4-(benzenesulfonamido)-2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 92677411
N-[4-(pyridin-2-ylsulfamoyl)phenyl]naphthalene-1-carboxamide
CID 19204277
3-(benzenesulfonamido)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 92677705

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 54759172) is 2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc([N+](=O)[O-])cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is LLARSPWYATVTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O5S.C2HF3O2/c19-16-11-13(23(25)26)6-9-15(16)18(24)21-12-4-7-14(8-5-12)29(27,28)22-17-3-1-2-10-20-17;3-2(4,5)1(6)7/h1-11H,(H,20,22)(H,21,24);(H,6,7).
What are the key properties of 2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.87 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54759172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).