N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide

C23H25N3O4S — CID 16591807

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
SMILESC=C1c2ccccc2C(=O)N1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H25N3O4S/c1-17-20-11-4-5-12-21(20)23(28)26(17)16-22(27)24-18-9-8-10-19(15-18)31(29,30)25-13-6-2-3-7-14-25/h4-5,8-12,15H,1-3,6-7,13-14,16H2,(H,24,27)
InChIKeyYKEBZBRPHIOCMY-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.32
Rot. Bonds5

About N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide (PubChem CID 16591807) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
PubChem CID16591807
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
SMILESC=C1c2ccccc2C(=O)N1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H25N3O4S/c1-17-20-11-4-5-12-21(20)23(28)26(17)16-22(27)24-18-9-8-10-19(15-18)31(29,30)25-13-6-2-3-7-14-25/h4-5,8-12,15H,1-3,6-7,13-14,16H2,(H,24,27)
InChIKeyYKEBZBRPHIOCMY-UHFFFAOYSA-N
XLogP3.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 31009302
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4015126
2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 47093750
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 3312619
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 18205489
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
CID 39968509
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 4301086
2-[3-(2-methylcyclohexyl)-2,4,5-trioxoimidazolidin-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 42900159
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide (CID 16591807) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide is C=C1c2ccccc2C(=O)N1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
The InChIKey is YKEBZBRPHIOCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-17-20-11-4-5-12-21(20)23(28)26(17)16-22(27)24-18-9-8-10-19(15-18)31(29,30)25-13-6-2-3-7-14-25/h4-5,8-12,15H,1-3,6-7,13-14,16H2,(H,24,27).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide has a molecular weight of 439.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide is sourced from PubChem (CID 16591807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).