2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide

C23H22ClFN2O4S2 — CID 126411795

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)cc1
InChIInChI=1S/C23H22ClFN2O4S2/c1-2-31-18-10-6-17(7-11-18)27-33(29,30)19-12-8-16(9-13-19)26-23(28)15-32-14-20-21(24)4-3-5-22(20)25/h3-13,27H,2,14-15H2,1H3,(H,26,28)
InChIKeyFPJMXJZOCTVEHK-UHFFFAOYSA-N
MW509.02 g/mol
LogP5.55
Rot. Bonds10

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 126411795) has the molecular formula C23H22ClFN2O4S2 and a molecular weight of 509.02 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide
PubChem CID126411795
Molecular FormulaC23H22ClFN2O4S2
Molecular Weight509.02 g/mol
Exact Mass508.07
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)cc1
InChIInChI=1S/C23H22ClFN2O4S2/c1-2-31-18-10-6-17(7-11-18)27-33(29,30)19-12-8-16(9-13-19)26-23(28)15-32-14-20-21(24)4-3-5-22(20)25/h3-13,27H,2,14-15H2,1H3,(H,26,28)
InChIKeyFPJMXJZOCTVEHK-UHFFFAOYSA-N
XLogP5.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.02
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 126180265
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 3909641
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 3931148
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 92677412
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
CID 2230214
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 126186044
N-(4-butylphenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
CID 4240546
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126395320
N-(4-ethoxyphenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 23094970
N-(3-chloro-2-methylphenyl)-2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]acetamide
CID 3289227
3-chloro-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide
CID 889995
1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 45021735

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide (CID 126411795) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide is CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)cc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is FPJMXJZOCTVEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O4S2/c1-2-31-18-10-6-17(7-11-18)27-33(29,30)19-12-8-16(9-13-19)26-23(28)15-32-14-20-21(24)4-3-5-22(20)25/h3-13,27H,2,14-15H2,1H3,(H,26,28).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 509.02 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 126411795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).