N-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide

C22H21ClFN3O5S2 — CID 3988802

IUPACN-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1F
InChIInChI=1S/C22H21ClFN3O5S2/c23-17-5-1-3-7-19(17)26-34(30,31)22-15-16(9-10-20(22)27-11-13-32-14-12-27)25-33(28,29)21-8-4-2-6-18(21)24/h1-10,15,25-26H,11-14H2
InChIKeyXRYXPMTXMOJGQW-UHFFFAOYSA-N
MW526.01 g/mol
LogP3.92
Rot. Bonds7

About N-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide

N-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide (PubChem CID 3988802) has the molecular formula C22H21ClFN3O5S2 and a molecular weight of 526.01 g/mol. Its IUPAC name is N-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide
PubChem CID3988802
Molecular FormulaC22H21ClFN3O5S2
Molecular Weight526.01 g/mol
Exact Mass525.06
IUPAC NameN-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1F
InChIInChI=1S/C22H21ClFN3O5S2/c23-17-5-1-3-7-19(17)26-34(30,31)22-15-16(9-10-20(22)27-11-13-32-14-12-27)25-33(28,29)21-8-4-2-6-18(21)24/h1-10,15,25-26H,11-14H2
InChIKeyXRYXPMTXMOJGQW-UHFFFAOYSA-N
XLogP3.92
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide?
The IUPAC name of N-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide (CID 3988802) is N-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide?
The canonical SMILES for N-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1F.
What is the InChIKey of N-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide?
The InChIKey is XRYXPMTXMOJGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O5S2/c23-17-5-1-3-7-19(17)26-34(30,31)22-15-16(9-10-20(22)27-11-13-32-14-12-27)25-33(28,29)21-8-4-2-6-18(21)24/h1-10,15,25-26H,11-14H2.
What are the key properties of N-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide?
N-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide has a molecular weight of 526.01 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-5-[(2-fluorophenyl)sulfonylamino]-2-morpholin-4-ylbenzenesulfonamide is sourced from PubChem (CID 3988802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).