N-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C18H17ClF4INO2S2 — CID 69042917

IUPACN-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(I)(CSc2ccc(F)cc2Cl)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H17ClF4INO2S2/c1-10-6-11(2)16(12(3)7-10)29(26,27)25-17(24,18(21,22)23)9-28-15-5-4-13(20)8-14(15)19/h4-8,25H,9H2,1-3H3
InChIKeyGPSANYRBSFIEQI-UHFFFAOYSA-N
MW581.82 g/mol
LogP6.17
Rot. Bonds6

About N-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 69042917) has the molecular formula C18H17ClF4INO2S2 and a molecular weight of 581.82 g/mol. Its IUPAC name is N-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID69042917
Molecular FormulaC18H17ClF4INO2S2
Molecular Weight581.82 g/mol
Exact Mass580.94
IUPAC NameN-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(I)(CSc2ccc(F)cc2Cl)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H17ClF4INO2S2/c1-10-6-11(2)16(12(3)7-10)29(26,27)25-17(24,18(21,22)23)9-28-15-5-4-13(20)8-14(15)19/h4-8,25H,9H2,1-3H3
InChIKeyGPSANYRBSFIEQI-UHFFFAOYSA-N
XLogP6.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.82
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,3-dichlorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 69045400
N-[3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 69043622
N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 69046271
N-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 69044673
N-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168353
N-(2-chloro-5-fluorophenyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107528083
N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168492
4-fluoro-2,6-dimethyl-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106328497
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide
CID 126128473
N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168090
N-(2-chloro-4-methylphenyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326661
N-(2-chloro-4-fluorophenyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 2708633

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 69042917) is N-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(I)(CSc2ccc(F)cc2Cl)C(F)(F)F)c(C)c1.
What is the InChIKey of N-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is GPSANYRBSFIEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF4INO2S2/c1-10-6-11(2)16(12(3)7-10)29(26,27)25-17(24,18(21,22)23)9-28-15-5-4-13(20)8-14(15)19/h4-8,25H,9H2,1-3H3.
What are the key properties of N-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 581.82 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-4-fluorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 69042917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).