N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide

C21H24ClFN2O3S2 — CID 2230214

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H24ClFN2O3S2/c22-19-6-5-7-20(23)18(19)14-29-15-21(26)24-16-8-10-17(11-9-16)30(27,28)25-12-3-1-2-4-13-25/h5-11H,1-4,12-15H2,(H,24,26)
InChIKeyWLFNXCVUMKYUFP-UHFFFAOYSA-N
MW471.02 g/mol
LogP4.92
Rot. Bonds7

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide (PubChem CID 2230214) has the molecular formula C21H24ClFN2O3S2 and a molecular weight of 471.02 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
PubChem CID2230214
Molecular FormulaC21H24ClFN2O3S2
Molecular Weight471.02 g/mol
Exact Mass470.09
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H24ClFN2O3S2/c22-19-6-5-7-20(23)18(19)14-29-15-21(26)24-16-8-10-17(11-9-16)30(27,28)25-12-3-1-2-4-13-25/h5-11H,1-4,12-15H2,(H,24,26)
InChIKeyWLFNXCVUMKYUFP-UHFFFAOYSA-N
XLogP4.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.02
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 3931148
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 3909641
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 126411795
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17432024
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 126331771
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100508961
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 126190698
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate
CID 2501169
2-(2-chloro-6-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 17478720
N-(4-butylphenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
CID 4240546
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 126186044
2,6-difluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 1247061

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide (CID 2230214) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide is O=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide?
The InChIKey is WLFNXCVUMKYUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3S2/c22-19-6-5-7-20(23)18(19)14-29-15-21(26)24-16-8-10-17(11-9-16)30(27,28)25-12-3-1-2-4-13-25/h5-11H,1-4,12-15H2,(H,24,26).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide has a molecular weight of 471.02 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 2230214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).