2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide

C17H14F2N2O3S3 — CID 46670372

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
SMILESO=C(CSC1=Nc2ccccc2CS1)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H14F2N2O3S3/c18-16(19)27(23,24)13-7-5-12(6-8-13)20-15(22)10-26-17-21-14-4-2-1-3-11(14)9-25-17/h1-8,16H,9-10H2,(H,20,22)
InChIKeyBDPKOHDISMESLK-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.29
Rot. Bonds5

About 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide (PubChem CID 46670372) has the molecular formula C17H14F2N2O3S3 and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
PubChem CID46670372
Molecular FormulaC17H14F2N2O3S3
Molecular Weight428.51 g/mol
Exact Mass428.01
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
SMILESO=C(CSC1=Nc2ccccc2CS1)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H14F2N2O3S3/c18-16(19)27(23,24)13-7-5-12(6-8-13)20-15(22)10-26-17-21-14-4-2-1-3-11(14)9-25-17/h1-8,16H,9-10H2,(H,20,22)
InChIKeyBDPKOHDISMESLK-UHFFFAOYSA-N
XLogP4.29
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(4-ethylphenyl)acetamide
CID 7613653
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(3,4-dichlorophenyl)acetamide
CID 7613666
dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 46626843
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-propan-2-ylacetamide
CID 8004897
2-(2-bromophenyl)sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
CID 42041858
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9106149
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(cyclopropylmethyl)acetamide
CID 47145612
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 51087838
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(3-chloro-2-methylphenyl)acetamide
CID 7613662
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
CID 24601997
2-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]acetic acid
CID 60708142
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 7614149

Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide (CID 46670372) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide is O=C(CSC1=Nc2ccccc2CS1)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide?
The InChIKey is BDPKOHDISMESLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O3S3/c18-16(19)27(23,24)13-7-5-12(6-8-13)20-15(22)10-26-17-21-14-4-2-1-3-11(14)9-25-17/h1-8,16H,9-10H2,(H,20,22).
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide has a molecular weight of 428.51 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 46670372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).