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

C21H24ClF2IN4O2S — CID 11227177

IUPACN-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-pyrrolidin-1-ylpiperidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C21H24ClF2IN4O2S/c22-16-13-14(25)3-5-18(16)26-21-19(6-4-17(23)20(21)24)27-32(30,31)29-11-7-15(8-12-29)28-9-1-2-10-28/h3-6,13,15,26-27H,1-2,7-12H2
InChIKeyVTLYZOLWJMNXHD-UHFFFAOYSA-N
MW596.87 g/mol
LogP5.18
Rot. Bonds6

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

N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-pyrrolidin-1-ylpiperidine-1-sulfonamide (PubChem CID 11227177) has the molecular formula C21H24ClF2IN4O2S and a molecular weight of 596.87 g/mol. Its IUPAC name is N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-pyrrolidin-1-ylpiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-pyrrolidin-1-ylpiperidine-1-sulfonamide
PubChem CID11227177
Molecular FormulaC21H24ClF2IN4O2S
Molecular Weight596.87 g/mol
Exact Mass596.03
IUPAC NameN-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-pyrrolidin-1-ylpiperidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C21H24ClF2IN4O2S/c22-16-13-14(25)3-5-18(16)26-21-19(6-4-17(23)20(21)24)27-32(30,31)29-11-7-15(8-12-29)28-9-1-2-10-28/h3-6,13,15,26-27H,1-2,7-12H2
InChIKeyVTLYZOLWJMNXHD-UHFFFAOYSA-N
XLogP5.18
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.87
LogP ≤ 55.18
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]-4-pyrrolidin-1-ylpiperidine-1-sulfonamide?
The IUPAC name of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-pyrrolidin-1-ylpiperidine-1-sulfonamide (CID 11227177) is N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-pyrrolidin-1-ylpiperidine-1-sulfonamide.
What is the SMILES notation for N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-pyrrolidin-1-ylpiperidine-1-sulfonamide?
The canonical SMILES for N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-pyrrolidin-1-ylpiperidine-1-sulfonamide is O=S(=O)(Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl)N1CCC(N2CCCC2)CC1.
What is the InChIKey of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-pyrrolidin-1-ylpiperidine-1-sulfonamide?
The InChIKey is VTLYZOLWJMNXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2IN4O2S/c22-16-13-14(25)3-5-18(16)26-21-19(6-4-17(23)20(21)24)27-32(30,31)29-11-7-15(8-12-29)28-9-1-2-10-28/h3-6,13,15,26-27H,1-2,7-12H2.
What are the key properties of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-pyrrolidin-1-ylpiperidine-1-sulfonamide?
N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]-4-pyrrolidin-1-ylpiperidine-1-sulfonamide has a molecular weight of 596.87 g/mol, XLogP of 5.18, 6 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]-4-pyrrolidin-1-ylpiperidine-1-sulfonamide is sourced from PubChem (CID 11227177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).