3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide

C17H16ClF3N2O4S2 — CID 4833710

IUPAC3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1c(F)cc(F)c(Cl)c1F
InChIInChI=1S/C17H16ClF3N2O4S2/c18-15-13(19)10-14(20)17(16(15)21)28(24,25)22-11-5-4-6-12(9-11)29(26,27)23-7-2-1-3-8-23/h4-6,9-10,22H,1-3,7-8H2
InChIKeyICNGXEOBXXQOEM-UHFFFAOYSA-N
MW468.91 g/mol
LogP3.73
Rot. Bonds5

About 3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide

3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide (PubChem CID 4833710) has the molecular formula C17H16ClF3N2O4S2 and a molecular weight of 468.91 g/mol. Its IUPAC name is 3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
PubChem CID4833710
Molecular FormulaC17H16ClF3N2O4S2
Molecular Weight468.91 g/mol
Exact Mass468.02
IUPAC Name3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1c(F)cc(F)c(Cl)c1F
InChIInChI=1S/C17H16ClF3N2O4S2/c18-15-13(19)10-14(20)17(16(15)21)28(24,25)22-11-5-4-6-12(9-11)29(26,27)23-7-2-1-3-8-23/h4-6,9-10,22H,1-3,7-8H2
InChIKeyICNGXEOBXXQOEM-UHFFFAOYSA-N
XLogP3.73
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide (CID 4833710) is 3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide is O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1c(F)cc(F)c(Cl)c1F.
What is the InChIKey of 3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
The InChIKey is ICNGXEOBXXQOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O4S2/c18-15-13(19)10-14(20)17(16(15)21)28(24,25)22-11-5-4-6-12(9-11)29(26,27)23-7-2-1-3-8-23/h4-6,9-10,22H,1-3,7-8H2.
What are the key properties of 3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide?
3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide has a molecular weight of 468.91 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4,6-trifluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 4833710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).