N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide

C21H24ClF2IN4O3S — CID 11204292

IUPACN-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C21H24ClF2IN4O3S/c22-16-13-14(25)1-3-18(16)26-21-19(4-2-17(23)20(21)24)27-33(30,31)29-7-5-15(6-8-29)28-9-11-32-12-10-28/h1-4,13,15,26-27H,5-12H2
InChIKeyYAVDHMRRDSOHGJ-UHFFFAOYSA-N
MW612.87 g/mol
LogP4.42
Rot. Bonds6

About N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide

N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide (PubChem CID 11204292) has the molecular formula C21H24ClF2IN4O3S and a molecular weight of 612.87 g/mol. Its IUPAC name is N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide
PubChem CID11204292
Molecular FormulaC21H24ClF2IN4O3S
Molecular Weight612.87 g/mol
Exact Mass612.03
IUPAC NameN-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C21H24ClF2IN4O3S/c22-16-13-14(25)1-3-18(16)26-21-19(4-2-17(23)20(21)24)27-33(30,31)29-7-5-15(6-8-29)28-9-11-32-12-10-28/h1-4,13,15,26-27H,5-12H2
InChIKeyYAVDHMRRDSOHGJ-UHFFFAOYSA-N
XLogP4.42
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.87
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-4-morpholin-4-ylpiperidine-1-sulfonamide?
The IUPAC name of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide (CID 11204292) is N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide.
What is the SMILES notation for N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide?
The canonical SMILES for N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide is O=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl)N1CCC(N2CCOCC2)CC1.
What is the InChIKey of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide?
The InChIKey is YAVDHMRRDSOHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2IN4O3S/c22-16-13-14(25)1-3-18(16)26-21-19(4-2-17(23)20(21)24)27-33(30,31)29-7-5-15(6-8-29)28-9-11-32-12-10-28/h1-4,13,15,26-27H,5-12H2.
What are the key properties of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide?
N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide has a molecular weight of 612.87 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-morpholin-4-ylpiperidine-1-sulfonamide is sourced from PubChem (CID 11204292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).