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

C13H10ClF2IN2O2S — CID 123740754

IUPACN-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C13H10ClF2IN2O2S/c1-22(20,21)19-11-5-3-9(15)12(16)13(11)18-10-4-2-7(17)6-8(10)14/h2-6,18-19H,1H3
InChIKeyQYMFLSGDMQBAFS-UHFFFAOYSA-N
MW458.66 g/mol
LogP4.34
Rot. Bonds4

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

N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]methanesulfonamide (PubChem CID 123740754) has the molecular formula C13H10ClF2IN2O2S and a molecular weight of 458.66 g/mol. Its IUPAC name is N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]methanesulfonamide
PubChem CID123740754
Molecular FormulaC13H10ClF2IN2O2S
Molecular Weight458.66 g/mol
Exact Mass457.92
IUPAC NameN-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C13H10ClF2IN2O2S/c1-22(20,21)19-11-5-3-9(15)12(16)13(11)18-10-4-2-7(17)6-8(10)14/h2-6,18-19H,1H3
InChIKeyQYMFLSGDMQBAFS-UHFFFAOYSA-N
XLogP4.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.66
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]methanesulfonamide?
The IUPAC name of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]methanesulfonamide (CID 123740754) is N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(F)c(F)c1Nc1ccc(I)cc1Cl.
What is the InChIKey of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]methanesulfonamide?
The InChIKey is QYMFLSGDMQBAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2IN2O2S/c1-22(20,21)19-11-5-3-9(15)12(16)13(11)18-10-4-2-7(17)6-8(10)14/h2-6,18-19H,1H3.
What are the key properties of N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]methanesulfonamide?
N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]methanesulfonamide has a molecular weight of 458.66 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-iodoanilino)-3,4-difluorophenyl]methanesulfonamide is sourced from PubChem (CID 123740754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).