N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide

C22H23ClFN3O4S — CID 53122362

IUPACN-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
SMILESO=C(CN1C(=O)CCCc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(F)cc1Cl
InChIInChI=1S/C22H23ClFN3O4S/c23-18-13-16(24)6-8-19(18)25-21(28)14-27-20-9-7-17(12-15(20)4-3-5-22(27)29)32(30,31)26-10-1-2-11-26/h6-9,12-13H,1-5,10-11,14H2,(H,25,28)
InChIKeyUDLUBUMGOHANHU-UHFFFAOYSA-N
MW479.96 g/mol
LogP3.57
Rot. Bonds5

About N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide

N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide (PubChem CID 53122362) has the molecular formula C22H23ClFN3O4S and a molecular weight of 479.96 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
PubChem CID53122362
Molecular FormulaC22H23ClFN3O4S
Molecular Weight479.96 g/mol
Exact Mass479.11
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
SMILESO=C(CN1C(=O)CCCc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(F)cc1Cl
InChIInChI=1S/C22H23ClFN3O4S/c23-18-13-16(24)6-8-19(18)25-21(28)14-27-20-9-7-17(12-15(20)4-3-5-22(27)29)32(30,31)26-10-1-2-11-26/h6-9,12-13H,1-5,10-11,14H2,(H,25,28)
InChIKeyUDLUBUMGOHANHU-UHFFFAOYSA-N
XLogP3.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(4-fluorophenyl)acetamide
CID 53122528
N-(3-chloro-2-methylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122343
N-(3-chloro-4-methylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122344
N-(4-ethylphenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122334
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 53122555
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 53122542
N-(2-methylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)acetamide
CID 50794705
2-[7-(azepan-1-ylsulfonyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-pyridin-3-ylacetamide
CID 53122515
N-benzyl-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 53122364
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzoxazin-4-yl]-N-(2,4-difluorophenyl)acetamide
CID 20903372
2-(2-oxo-6-piperidin-1-ylsulfonyl-3,4-dihydroquinolin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20958734
2-[6-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2,5-difluorophenyl)acetamide
CID 20964909

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide (CID 53122362) is N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide is O=C(CN1C(=O)CCCc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
The InChIKey is UDLUBUMGOHANHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O4S/c23-18-13-16(24)6-8-19(18)25-21(28)14-27-20-9-7-17(12-15(20)4-3-5-22(27)29)32(30,31)26-10-1-2-11-26/h6-9,12-13H,1-5,10-11,14H2,(H,25,28).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide?
N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide has a molecular weight of 479.96 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-(2-oxo-7-pyrrolidin-1-ylsulfonyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide is sourced from PubChem (CID 53122362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).