4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide

C16H15ClF3N3O4S — CID 2894776

IUPAC4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N3O4S/c17-11-2-5-13(6-3-11)28(26,27)22-9-1-8-21-15-7-4-12(23(24)25)10-14(15)16(18,19)20/h2-7,10,21-22H,1,8-9H2
InChIKeyAOTYXZVEOOZJTN-UHFFFAOYSA-N
MW437.83 g/mol
LogP4.05
Rot. Bonds8

About 4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide

4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide (PubChem CID 2894776) has the molecular formula C16H15ClF3N3O4S and a molecular weight of 437.83 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide
PubChem CID2894776
Molecular FormulaC16H15ClF3N3O4S
Molecular Weight437.83 g/mol
Exact Mass437.04
IUPAC Name4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N3O4S/c17-11-2-5-13(6-3-11)28(26,27)22-9-1-8-21-15-7-4-12(23(24)25)10-14(15)16(18,19)20/h2-7,10,21-22H,1,8-9H2
InChIKeyAOTYXZVEOOZJTN-UHFFFAOYSA-N
XLogP4.05
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide (CID 2894776) is 4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide is O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide?
The InChIKey is AOTYXZVEOOZJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O4S/c17-11-2-5-13(6-3-11)28(26,27)22-9-1-8-21-15-7-4-12(23(24)25)10-14(15)16(18,19)20/h2-7,10,21-22H,1,8-9H2.
What are the key properties of 4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide?
4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide has a molecular weight of 437.83 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[4-nitro-2-(trifluoromethyl)anilino]propyl]benzenesulfonamide is sourced from PubChem (CID 2894776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).