N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide

C24H21ClF4N4O3S — CID 59788682

IUPACN-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide
SMILESO=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCN(CC(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C24H21ClF4N4O3S/c25-17-1-3-21(19(13-17)23(34)16-5-7-30-8-6-16)31-37(35,36)18-2-4-22(20(26)14-18)33-11-9-32(10-12-33)15-24(27,28)29/h1-8,13-14,31H,9-12,15H2
InChIKeyZDFBQUYRFVGJRI-UHFFFAOYSA-N
MW556.97 g/mol
LogP4.59
Rot. Bonds7

About N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide

N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide (PubChem CID 59788682) has the molecular formula C24H21ClF4N4O3S and a molecular weight of 556.97 g/mol. Its IUPAC name is N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide
PubChem CID59788682
Molecular FormulaC24H21ClF4N4O3S
Molecular Weight556.97 g/mol
Exact Mass556.10
IUPAC NameN-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide
SMILESO=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCN(CC(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C24H21ClF4N4O3S/c25-17-1-3-21(19(13-17)23(34)16-5-7-30-8-6-16)31-37(35,36)18-2-4-22(20(26)14-18)33-11-9-32(10-12-33)15-24(27,28)29/h1-8,13-14,31H,9-12,15H2
InChIKeyZDFBQUYRFVGJRI-UHFFFAOYSA-N
XLogP4.59
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.97
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide (CID 59788682) is N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide is O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(N2CCN(CC(F)(F)F)CC2)c(F)c1.
What is the InChIKey of N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide?
The InChIKey is ZDFBQUYRFVGJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF4N4O3S/c25-17-1-3-21(19(13-17)23(34)16-5-7-30-8-6-16)31-37(35,36)18-2-4-22(20(26)14-18)33-11-9-32(10-12-33)15-24(27,28)29/h1-8,13-14,31H,9-12,15H2.
What are the key properties of N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide?
N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide has a molecular weight of 556.97 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 59788682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).