3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide

C13H7BrClF3INO2S — CID 98043421

IUPAC3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(I)cc1Cl)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H7BrClF3INO2S/c14-8-3-7(13(16,17)18)4-10(5-8)23(21,22)20-12-2-1-9(19)6-11(12)15/h1-6,20H
InChIKeyXKLGFQZRPWPSLR-UHFFFAOYSA-N
MW540.53 g/mol
LogP5.53
Rot. Bonds3

About 3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide

3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 98043421) has the molecular formula C13H7BrClF3INO2S and a molecular weight of 540.53 g/mol. Its IUPAC name is 3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID98043421
Molecular FormulaC13H7BrClF3INO2S
Molecular Weight540.53 g/mol
Exact Mass538.81
IUPAC Name3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(I)cc1Cl)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H7BrClF3INO2S/c14-8-3-7(13(16,17)18)4-10(5-8)23(21,22)20-12-2-1-9(19)6-11(12)15/h1-6,20H
InChIKeyXKLGFQZRPWPSLR-UHFFFAOYSA-N
XLogP5.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4-iodophenyl)-4-methylbenzenesulfonamide
CID 39875442
N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide
CID 175722887
N-(2-chloro-4-iodophenyl)-1H-pyrazole-4-sulfonamide
CID 47364015
3-bromo-N-[(4-bromophenyl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 98000782
3-amino-N-(4-bromo-2-chlorophenyl)-5-fluorobenzenesulfonamide
CID 63321999
N-(4-iodo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3729383
3-bromo-5-(trifluoromethyl)benzenesulfonyl chloride
CID 2778610
N-(3-bromophenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 3372952
3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 98000525
N-(2-chloro-4-iodophenyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 107606873
N-[4-chloro-2-(trifluoromethoxy)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 162366531
N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-2-chlorophenyl]acetamide
CID 3781466

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide (CID 98043421) is 3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ccc(I)cc1Cl)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XKLGFQZRPWPSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF3INO2S/c14-8-3-7(13(16,17)18)4-10(5-8)23(21,22)20-12-2-1-9(19)6-11(12)15/h1-6,20H.
What are the key properties of 3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide?
3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 540.53 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 98043421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).