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

C17H17ClF3N3O4S — CID 2894591

IUPAC4-chloro-N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClF3N3O4S/c18-13-4-6-14(7-5-13)29(27,28)23-10-2-1-9-22-15-8-3-12(17(19,20)21)11-16(15)24(25)26/h3-8,11,22-23H,1-2,9-10H2
InChIKeyXFDARTMTUUVUDH-UHFFFAOYSA-N
MW451.85 g/mol
LogP4.44
Rot. Bonds9

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

4-chloro-N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide (PubChem CID 2894591) has the molecular formula C17H17ClF3N3O4S and a molecular weight of 451.85 g/mol. Its IUPAC name is 4-chloro-N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide
PubChem CID2894591
Molecular FormulaC17H17ClF3N3O4S
Molecular Weight451.85 g/mol
Exact Mass451.06
IUPAC Name4-chloro-N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClF3N3O4S/c18-13-4-6-14(7-5-13)29(27,28)23-10-2-1-9-22-15-8-3-12(17(19,20)21)11-16(15)24(25)26/h3-8,11,22-23H,1-2,9-10H2
InChIKeyXFDARTMTUUVUDH-UHFFFAOYSA-N
XLogP4.44
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 54.44
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-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide (CID 2894591) is 4-chloro-N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide?
The InChIKey is XFDARTMTUUVUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O4S/c18-13-4-6-14(7-5-13)29(27,28)23-10-2-1-9-22-15-8-3-12(17(19,20)21)11-16(15)24(25)26/h3-8,11,22-23H,1-2,9-10H2.
What are the key properties of 4-chloro-N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide?
4-chloro-N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide has a molecular weight of 451.85 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide is sourced from PubChem (CID 2894591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).