2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide

C22H23F2N3O4S2 — CID 20964909

IUPAC2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cc21)Nc1cc(F)ccc1F
InChIInChI=1S/C22H23F2N3O4S2/c23-15-5-7-17(24)18(11-15)25-21(28)13-27-19-12-16(6-8-20(19)32-14-22(27)29)33(30,31)26-9-3-1-2-4-10-26/h5-8,11-12H,1-4,9-10,13-14H2,(H,25,28)
InChIKeySHVFNSDSQBZNJJ-UHFFFAOYSA-N
MW495.57 g/mol
LogP3.61
Rot. Bonds5

About 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide

2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide (PubChem CID 20964909) has the molecular formula C22H23F2N3O4S2 and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide
PubChem CID20964909
Molecular FormulaC22H23F2N3O4S2
Molecular Weight495.57 g/mol
Exact Mass495.11
IUPAC Name2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide
SMILESO=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cc21)Nc1cc(F)ccc1F
InChIInChI=1S/C22H23F2N3O4S2/c23-15-5-7-17(24)18(11-15)25-21(28)13-27-19-12-16(6-8-20(19)32-14-22(27)29)33(30,31)26-9-3-1-2-4-10-26/h5-8,11-12H,1-4,9-10,13-14H2,(H,25,28)
InChIKeySHVFNSDSQBZNJJ-UHFFFAOYSA-N
XLogP3.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903157
N-cycloheptyl-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 4064303
N-(3-methoxyphenyl)-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20903114
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(2,4-difluorophenyl)acetamide
CID 20903372
N-(4-ethylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903155
N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122362
N-(2-methylphenyl)-2-(4-oxo-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53087910
N-(4-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 20903189
N-(4-ethylphenyl)-2-(4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 53087919
N-(2,5-difluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27444998
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide
CID 53122528
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide
CID 20903377

Frequently Asked Questions

What is the IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide?
The IUPAC name of 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide (CID 20964909) is 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide.
What is the SMILES notation for 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide?
The canonical SMILES for 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide is O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cc21)Nc1cc(F)ccc1F.
What is the InChIKey of 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide?
The InChIKey is SHVFNSDSQBZNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4S2/c23-15-5-7-17(24)18(11-15)25-21(28)13-27-19-12-16(6-8-20(19)32-14-22(27)29)33(30,31)26-9-3-1-2-4-10-26/h5-8,11-12H,1-4,9-10,13-14H2,(H,25,28).
What are the key properties of 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide?
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide has a molecular weight of 495.57 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide is sourced from PubChem (CID 20964909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).