2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide

C16H12Cl2F3N3O5S — CID 23151988

IUPAC2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide
SMILESO=C(NCCCS(=O)(=O)c1ncc(C(F)(F)F)cc1Cl)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H12Cl2F3N3O5S/c17-12-3-2-10(24(26)27)7-11(12)14(25)22-4-1-5-30(28,29)15-13(18)6-9(8-23-15)16(19,20)21/h2-3,6-8H,1,4-5H2,(H,22,25)
InChIKeyWHZOHVQGJFHRQC-UHFFFAOYSA-N
MW486.26 g/mol
LogP3.91
Rot. Bonds7

About 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide

2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide (PubChem CID 23151988) has the molecular formula C16H12Cl2F3N3O5S and a molecular weight of 486.26 g/mol. Its IUPAC name is 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide
PubChem CID23151988
Molecular FormulaC16H12Cl2F3N3O5S
Molecular Weight486.26 g/mol
Exact Mass484.98
IUPAC Name2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide
SMILESO=C(NCCCS(=O)(=O)c1ncc(C(F)(F)F)cc1Cl)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H12Cl2F3N3O5S/c17-12-3-2-10(24(26)27)7-11(12)14(25)22-4-1-5-30(28,29)15-13(18)6-9(8-23-15)16(19,20)21/h2-3,6-8H,1,4-5H2,(H,22,25)
InChIKeyWHZOHVQGJFHRQC-UHFFFAOYSA-N
XLogP3.91
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.26
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
N-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide
CID 23152020
2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide
CID 23152003
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918
2-chloro-5-nitro-N-[3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]benzamide
CID 23152118
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-[3-[[6-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzamide
CID 23152013
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide
CID 103803706
2-chloro-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-5-nitrobenzamide
CID 90541476
2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide
CID 58737129

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide (CID 23151988) is 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide is O=C(NCCCS(=O)(=O)c1ncc(C(F)(F)F)cc1Cl)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide?
The InChIKey is WHZOHVQGJFHRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3N3O5S/c17-12-3-2-10(24(26)27)7-11(12)14(25)22-4-1-5-30(28,29)15-13(18)6-9(8-23-15)16(19,20)21/h2-3,6-8H,1,4-5H2,(H,22,25).
What are the key properties of 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide?
2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide has a molecular weight of 486.26 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]-5-nitrobenzamide is sourced from PubChem (CID 23151988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).