N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

C22H22ClN3O5S — CID 3312619

IUPACN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C22H22ClN3O5S/c23-18-10-9-15(32(30,31)25-11-5-1-2-6-12-25)13-19(18)24-20(27)14-26-21(28)16-7-3-4-8-17(16)22(26)29/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,24,27)
InChIKeyRXSNRMQZLXNXDX-UHFFFAOYSA-N
MW475.95 g/mol
LogP3.14
Rot. Bonds5

About N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 3312619) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID3312619
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C22H22ClN3O5S/c23-18-10-9-15(32(30,31)25-11-5-1-2-6-12-25)13-19(18)24-20(27)14-26-21(28)16-7-3-4-8-17(16)22(26)29/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,24,27)
InChIKeyRXSNRMQZLXNXDX-UHFFFAOYSA-N
XLogP3.14
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 53.14
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-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4151787
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 8903917
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4804966
N-(2-chloro-5-pyrrolidin-1-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110361923
[2-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 25401892
3-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 26775491
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide
CID 3984580
2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 40985035
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
CID 98420390
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide
CID 86879348
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide
CID 17415444

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 3312619) is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2C1=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is RXSNRMQZLXNXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c23-18-10-9-15(32(30,31)25-11-5-1-2-6-12-25)13-19(18)24-20(27)14-26-21(28)16-7-3-4-8-17(16)22(26)29/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H,24,27).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 475.95 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 3312619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).