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

C22H20ClFN2O4S2 — CID 3909641

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)cc1
InChIInChI=1S/C22H20ClFN2O4S2/c1-30-17-9-5-16(6-10-17)26-32(28,29)18-11-7-15(8-12-18)25-22(27)14-31-13-19-20(23)3-2-4-21(19)24/h2-12,26H,13-14H2,1H3,(H,25,27)
InChIKeyMYEXILRRJCWKEW-UHFFFAOYSA-N
MW495.00 g/mol
LogP5.16
Rot. Bonds9

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 3909641) has the molecular formula C22H20ClFN2O4S2 and a molecular weight of 495.00 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
PubChem CID3909641
Molecular FormulaC22H20ClFN2O4S2
Molecular Weight495.00 g/mol
Exact Mass494.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)cc1
InChIInChI=1S/C22H20ClFN2O4S2/c1-30-17-9-5-16(6-10-17)26-32(28,29)18-11-7-15(8-12-18)25-22(27)14-31-13-19-20(23)3-2-4-21(19)24/h2-12,26H,13-14H2,1H3,(H,25,27)
InChIKeyMYEXILRRJCWKEW-UHFFFAOYSA-N
XLogP5.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 126411795
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 3931148
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 126180265
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
1-[(2-chloro-6-fluorophenyl)methyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 45021735
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2243188
N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 46771978
N-(4-butylphenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
CID 4240546
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 92677412
N-(4-methoxyphenyl)-2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylacetamide
CID 24816757
3-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 53278977

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide (CID 3909641) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide is COc1ccc(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-methoxyphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is MYEXILRRJCWKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4S2/c1-30-17-9-5-16(6-10-17)26-32(28,29)18-11-7-15(8-12-18)25-22(27)14-31-13-19-20(23)3-2-4-21(19)24/h2-12,26H,13-14H2,1H3,(H,25,27).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 495.00 g/mol, XLogP of 5.16, 9 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-methoxyphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 3909641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).