N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide

C16H14ClF3N2O4S2 — CID 4869922

IUPACN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H14ClF3N2O4S2/c17-11-4-3-10(9-14(11)28(25,26)22-7-1-2-8-22)21-27(23,24)13-6-5-12(18)15(19)16(13)20/h3-6,9,21H,1-2,7-8H2
InChIKeyAKPLSJBLWXWBLG-UHFFFAOYSA-N
MW454.88 g/mol
LogP3.34
Rot. Bonds5

About N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide

N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide (PubChem CID 4869922) has the molecular formula C16H14ClF3N2O4S2 and a molecular weight of 454.88 g/mol. Its IUPAC name is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide
PubChem CID4869922
Molecular FormulaC16H14ClF3N2O4S2
Molecular Weight454.88 g/mol
Exact Mass454.00
IUPAC NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(F)c(F)c1F
InChIInChI=1S/C16H14ClF3N2O4S2/c17-11-4-3-10(9-14(11)28(25,26)22-7-1-2-8-22)21-27(23,24)13-6-5-12(18)15(19)16(13)20/h3-6,9,21H,1-2,7-8H2
InChIKeyAKPLSJBLWXWBLG-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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide?
The IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide (CID 4869922) is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide?
The canonical SMILES for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide is O=S(=O)(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide?
The InChIKey is AKPLSJBLWXWBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O4S2/c17-11-4-3-10(9-14(11)28(25,26)22-7-1-2-8-22)21-27(23,24)13-6-5-12(18)15(19)16(13)20/h3-6,9,21H,1-2,7-8H2.
What are the key properties of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide?
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide 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 N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2,3,4-trifluorobenzenesulfonamide is sourced from PubChem (CID 4869922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).