4-acetyl-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperazine-1-sulfonamide

C18H18ClF2IN4O3S — CID 11238466

IUPAC4-acetyl-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperazine-1-sulfonamide
SMILESCC(=O)N1CCN(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2Cl)CC1
InChIInChI=1S/C18H18ClF2IN4O3S/c1-11(27)25-6-8-26(9-7-25)30(28,29)24-16-5-3-14(20)17(21)18(16)23-15-4-2-12(22)10-13(15)19/h2-5,10,23-24H,6-9H2,1H3
InChIKeyRYYYYFSTMAKITP-UHFFFAOYSA-N
MW570.79 g/mol
LogP3.79
Rot. Bonds5

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

4-acetyl-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperazine-1-sulfonamide (PubChem CID 11238466) has the molecular formula C18H18ClF2IN4O3S and a molecular weight of 570.79 g/mol. Its IUPAC name is 4-acetyl-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperazine-1-sulfonamide
PubChem CID11238466
Molecular FormulaC18H18ClF2IN4O3S
Molecular Weight570.79 g/mol
Exact Mass569.98
IUPAC Name4-acetyl-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperazine-1-sulfonamide
SMILESCC(=O)N1CCN(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2Cl)CC1
InChIInChI=1S/C18H18ClF2IN4O3S/c1-11(27)25-6-8-26(9-7-25)30(28,29)24-16-5-3-14(20)17(21)18(16)23-15-4-2-12(22)10-13(15)19/h2-5,10,23-24H,6-9H2,1H3
InChIKeyRYYYYFSTMAKITP-UHFFFAOYSA-N
XLogP3.79
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.79
LogP ≤ 53.79
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 4-acetyl-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperazine-1-sulfonamide?
The IUPAC name of 4-acetyl-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperazine-1-sulfonamide (CID 11238466) is 4-acetyl-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-acetyl-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-acetyl-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperazine-1-sulfonamide is CC(=O)N1CCN(S(=O)(=O)Nc2ccc(F)c(F)c2Nc2ccc(I)cc2Cl)CC1.
What is the InChIKey of 4-acetyl-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperazine-1-sulfonamide?
The InChIKey is RYYYYFSTMAKITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2IN4O3S/c1-11(27)25-6-8-26(9-7-25)30(28,29)24-16-5-3-14(20)17(21)18(16)23-15-4-2-12(22)10-13(15)19/h2-5,10,23-24H,6-9H2,1H3.
What are the key properties of 4-acetyl-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperazine-1-sulfonamide?
4-acetyl-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperazine-1-sulfonamide has a molecular weight of 570.79 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]piperazine-1-sulfonamide is sourced from PubChem (CID 11238466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).