N-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide

C22H17Cl2FN4O2S — CID 91575687

IUPACN-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide
SMILESNC(NS(=O)(=O)c1ccc(F)cc1)c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C22H17Cl2FN4O2S/c23-15-6-11-20(18(24)12-15)29-21(14-4-2-1-3-5-14)13-19(27-29)22(26)28-32(30,31)17-9-7-16(25)8-10-17/h1-13,22,28H,26H2
InChIKeyKZJBTKUUMKIXIX-UHFFFAOYSA-N
MW491.38 g/mol
LogP4.92
Rot. Bonds6

About N-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide

N-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 91575687) has the molecular formula C22H17Cl2FN4O2S and a molecular weight of 491.38 g/mol. Its IUPAC name is N-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide
PubChem CID91575687
Molecular FormulaC22H17Cl2FN4O2S
Molecular Weight491.38 g/mol
Exact Mass490.04
IUPAC NameN-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide
SMILESNC(NS(=O)(=O)c1ccc(F)cc1)c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C22H17Cl2FN4O2S/c23-15-6-11-20(18(24)12-15)29-21(14-4-2-1-3-5-14)13-19(27-29)22(26)28-32(30,31)17-9-7-16(25)8-10-17/h1-13,22,28H,26H2
InChIKeyKZJBTKUUMKIXIX-UHFFFAOYSA-N
XLogP4.92
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide (CID 91575687) is N-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide is NC(NS(=O)(=O)c1ccc(F)cc1)c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is KZJBTKUUMKIXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN4O2S/c23-15-6-11-20(18(24)12-15)29-21(14-4-2-1-3-5-14)13-19(27-29)22(26)28-32(30,31)17-9-7-16(25)8-10-17/h1-13,22,28H,26H2.
What are the key properties of N-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
N-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 491.38 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[1-(2,4-dichlorophenyl)-5-phenylpyrazol-3-yl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 91575687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).