N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide

C26H25N3O5S — CID 39968509

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C26H25N3O5S/c30-23(17-29-25(31)21-9-5-7-18-8-6-10-22(24(18)21)26(29)32)27-19-11-13-20(14-12-19)35(33,34)28-15-3-1-2-4-16-28/h5-14H,1-4,15-17H2,(H,27,30)
InChIKeyZUSMHUGGQBSQCP-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.64
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide (PubChem CID 39968509) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
PubChem CID39968509
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C26H25N3O5S/c30-23(17-29-25(31)21-9-5-7-18-8-6-10-22(24(18)21)26(29)32)27-19-11-13-20(14-12-19)35(33,34)28-15-3-1-2-4-16-28/h5-14H,1-4,15-17H2,(H,27,30)
InChIKeyZUSMHUGGQBSQCP-UHFFFAOYSA-N
XLogP3.64
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7819713
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2122806
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 3312619
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 16591807
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4015126
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4034173
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 113202039
2-(naphthalen-1-ylamino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9082352
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetamide
CID 17392528
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 41214600
N-[4-(azepan-1-yl)phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7582099
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide (CID 39968509) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide is O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?
The InChIKey is ZUSMHUGGQBSQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c30-23(17-29-25(31)21-9-5-7-18-8-6-10-22(24(18)21)26(29)32)27-19-11-13-20(14-12-19)35(33,34)28-15-3-1-2-4-16-28/h5-14H,1-4,15-17H2,(H,27,30).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide has a molecular weight of 491.57 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide is sourced from PubChem (CID 39968509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).