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

C16H14ClF3N2O4S2 — CID 3257564

IUPAC3-chloro-2,4,6-trifluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1c(F)cc(F)c(Cl)c1F
InChIInChI=1S/C16H14ClF3N2O4S2/c17-14-12(18)9-13(19)16(15(14)20)27(23,24)21-10-4-3-5-11(8-10)28(25,26)22-6-1-2-7-22/h3-5,8-9,21H,1-2,6-7H2
InChIKeyNNNDDEOWVBHWAI-UHFFFAOYSA-N
MW454.88 g/mol
LogP3.34
Rot. Bonds5

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

3-chloro-2,4,6-trifluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide (PubChem CID 3257564) has the molecular formula C16H14ClF3N2O4S2 and a molecular weight of 454.88 g/mol. Its IUPAC name is 3-chloro-2,4,6-trifluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2,4,6-trifluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
PubChem CID3257564
Molecular FormulaC16H14ClF3N2O4S2
Molecular Weight454.88 g/mol
Exact Mass454.00
IUPAC Name3-chloro-2,4,6-trifluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1c(F)cc(F)c(Cl)c1F
InChIInChI=1S/C16H14ClF3N2O4S2/c17-14-12(18)9-13(19)16(15(14)20)27(23,24)21-10-4-3-5-11(8-10)28(25,26)22-6-1-2-7-22/h3-5,8-9,21H,1-2,6-7H2
InChIKeyNNNDDEOWVBHWAI-UHFFFAOYSA-N
XLogP3.34
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 53.34
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-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 3-chloro-2,4,6-trifluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide (CID 3257564) is 3-chloro-2,4,6-trifluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2,4,6-trifluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2,4,6-trifluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide is O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1c(F)cc(F)c(Cl)c1F.
What is the InChIKey of 3-chloro-2,4,6-trifluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The InChIKey is NNNDDEOWVBHWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O4S2/c17-14-12(18)9-13(19)16(15(14)20)27(23,24)21-10-4-3-5-11(8-10)28(25,26)22-6-1-2-7-22/h3-5,8-9,21H,1-2,6-7H2.
What are the key properties of 3-chloro-2,4,6-trifluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
3-chloro-2,4,6-trifluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide has a molecular weight of 454.88 g/mol, XLogP of 3.34, 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-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 3257564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).