N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide

C16H15ClF2IN3O3S — CID 11203350

IUPACN-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl)N1CCOCC1
InChIInChI=1S/C16H15ClF2IN3O3S/c17-11-9-10(20)1-3-13(11)21-16-14(4-2-12(18)15(16)19)22-27(24,25)23-5-7-26-8-6-23/h1-4,9,21-22H,5-8H2
InChIKeyDWMBISLBJSKPSA-UHFFFAOYSA-N
MW529.73 g/mol
LogP3.96
Rot. Bonds5

About N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide

N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide (PubChem CID 11203350) has the molecular formula C16H15ClF2IN3O3S and a molecular weight of 529.73 g/mol. Its IUPAC name is N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide
PubChem CID11203350
Molecular FormulaC16H15ClF2IN3O3S
Molecular Weight529.73 g/mol
Exact Mass528.95
IUPAC NameN-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl)N1CCOCC1
InChIInChI=1S/C16H15ClF2IN3O3S/c17-11-9-10(20)1-3-13(11)21-16-14(4-2-12(18)15(16)19)22-27(24,25)23-5-7-26-8-6-23/h1-4,9,21-22H,5-8H2
InChIKeyDWMBISLBJSKPSA-UHFFFAOYSA-N
XLogP3.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.73
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide?
The IUPAC name of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide (CID 11203350) is N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide.
What is the SMILES notation for N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide?
The canonical SMILES for N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide is O=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl)N1CCOCC1.
What is the InChIKey of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide?
The InChIKey is DWMBISLBJSKPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2IN3O3S/c17-11-9-10(20)1-3-13(11)21-16-14(4-2-12(18)15(16)19)22-27(24,25)23-5-7-26-8-6-23/h1-4,9,21-22H,5-8H2.
What are the key properties of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide?
N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide has a molecular weight of 529.73 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]morpholine-4-sulfonamide is sourced from PubChem (CID 11203350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).