N-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide

C21H18F2I2N2O2S — CID 19844916

IUPACN-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1cc(I)ccc1I)N(Cc1cccnc1)Cc1c(CF)cccc1CF
InChIInChI=1S/C21H18F2I2N2O2S/c22-10-16-4-1-5-17(11-23)19(16)14-27(13-15-3-2-8-26-12-15)30(28,29)21-9-18(24)6-7-20(21)25/h1-9,12H,10-11,13-14H2
InChIKeyJGLLBFIWBUDJDH-UHFFFAOYSA-N
MW654.26 g/mol
LogP5.62
Rot. Bonds8

About N-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide

N-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 19844916) has the molecular formula C21H18F2I2N2O2S and a molecular weight of 654.26 g/mol. Its IUPAC name is N-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID19844916
Molecular FormulaC21H18F2I2N2O2S
Molecular Weight654.26 g/mol
Exact Mass653.91
IUPAC NameN-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1cc(I)ccc1I)N(Cc1cccnc1)Cc1c(CF)cccc1CF
InChIInChI=1S/C21H18F2I2N2O2S/c22-10-16-4-1-5-17(11-23)19(16)14-27(13-15-3-2-8-26-12-15)30(28,29)21-9-18(24)6-7-20(21)25/h1-9,12H,10-11,13-14H2
InChIKeyJGLLBFIWBUDJDH-UHFFFAOYSA-N
XLogP5.62
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.26
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Pyridin-3-ylbenzenesulfonamide
CID 110453853
3-{1-[(2,3,4-Trimethylphenyl)sulfonyl]piperidin-2-yl}pyridine
CID 4563535
2,4,5-Trimethyl-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 801306
3,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1075099
3-{1-[(4-Fluorophenyl)sulfonyl]-2-pyrrolidinyl}pyridine
CID 2738275
4'',5''-Difluoro-2''-(6-methyl-pyridin-3-yl)-biphenyl-4-sulfonic acid amide
CID 10713528
4'',5''-Difluoro-2''-(5-methyl-pyridin-2-yl)-biphenyl-4-sulfonic acid amide
CID 10784741
N-(3-(alpha-Fluorobenzyl)phenyl)-N-(ethanesulfonyl)pyrid-3-ylmethylamine
CID 23521698
N-(pyridin-3-ylmethyl)naphthalene-2-sulfonamide
CID 767333
4-cyclohexyl-N-[(pyridin-4-yl)methyl]benzene-1-sulfonamide
CID 6459432
3-[1-(Benzenesulfonyl)piperidin-2-yl]pyridine
CID 3155736
trans-(1S,2R)-2-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10026938

Frequently Asked Questions

What is the IUPAC name of N-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of N-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 19844916) is N-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide is O=S(=O)(c1cc(I)ccc1I)N(Cc1cccnc1)Cc1c(CF)cccc1CF.
What is the InChIKey of N-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is JGLLBFIWBUDJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2I2N2O2S/c22-10-16-4-1-5-17(11-23)19(16)14-27(13-15-3-2-8-26-12-15)30(28,29)21-9-18(24)6-7-20(21)25/h1-9,12H,10-11,13-14H2.
What are the key properties of N-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide?
N-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 654.26 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-bis(fluoromethyl)phenyl]methyl]-2,5-diiodo-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 19844916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).