N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide

C22H30N4O5S — CID 16544865

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H30N4O5S/c1-16-8-9-17(14-18(16)32(30,31)25-12-6-2-3-7-13-25)23-19(27)15-26-20(28)22(24-21(26)29)10-4-5-11-22/h8-9,14H,2-7,10-13,15H2,1H3,(H,23,27)(H,24,29)
InChIKeyJUZWZXHZQTUINT-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.36
Rot. Bonds5

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide (PubChem CID 16544865) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
PubChem CID16544865
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H30N4O5S/c1-16-8-9-17(14-18(16)32(30,31)25-12-6-2-3-7-13-25)23-19(27)15-26-20(28)22(24-21(26)29)10-4-5-11-22/h8-9,14H,2-7,10-13,15H2,1H3,(H,23,27)(H,24,29)
InChIKeyJUZWZXHZQTUINT-UHFFFAOYSA-N
XLogP2.36
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 16544867
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 25300679
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4034173
N-(3,4-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 2622570
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 55308756
2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 47093750
2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2583508
N-(3-bromo-4-methylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7610542
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 30965722
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-methylphenyl)acetamide
CID 2701811
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-methylphenyl)acetamide
CID 2377118

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide (CID 16544865) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide is Cc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide?
The InChIKey is JUZWZXHZQTUINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-16-8-9-17(14-18(16)32(30,31)25-12-6-2-3-7-13-25)23-19(27)15-26-20(28)22(24-21(26)29)10-4-5-11-22/h8-9,14H,2-7,10-13,15H2,1H3,(H,23,27)(H,24,29).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide has a molecular weight of 462.57 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide is sourced from PubChem (CID 16544865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).