N-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide

C22H27N3O6S — CID 24653239

IUPACN-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)N3CCCN(S(C)(=O)=O)CC3)cc2)c1
InChIInChI=1S/C22H27N3O6S/c1-30-20-6-3-5-18(15-20)23-21(26)16-31-19-9-7-17(8-10-19)22(27)24-11-4-12-25(14-13-24)32(2,28)29/h3,5-10,15H,4,11-14,16H2,1-2H3,(H,23,26)
InChIKeyAGPNGMROQAATJK-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.82
Rot. Bonds7

About N-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide

N-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide (PubChem CID 24653239) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide
PubChem CID24653239
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC NameN-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide
SMILESCOc1cccc(NC(=O)COc2ccc(C(=O)N3CCCN(S(C)(=O)=O)CC3)cc2)c1
InChIInChI=1S/C22H27N3O6S/c1-30-20-6-3-5-18(15-20)23-21(26)16-31-19-9-7-17(8-10-19)22(27)24-11-4-12-25(14-13-24)32(2,28)29/h3,5-10,15H,4,11-14,16H2,1-2H3,(H,23,26)
InChIKeyAGPNGMROQAATJK-UHFFFAOYSA-N
XLogP1.82
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(azocane-1-carbonyl)phenoxy]-N-(3-methoxyphenyl)acetamide
CID 51145616
ethyl 4-[4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoyl]piperazine-1-carboxylate
CID 35508706
2-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]phenoxy]-N-(3-methoxyphenyl)acetamide
CID 55987318
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 36875241
2-(3-methoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 19204025
2-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenoxy]-N-(3-methoxyphenyl)acetamide
CID 55343241
N-[3-(azepane-1-carbonyl)phenyl]-2-(4-ethylphenoxy)acetamide
CID 26159338
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
2-(4-phenylphenoxy)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 26161597
N-(3-methoxyphenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 34085005
2-[4-(aminomethyl)phenoxy]-N-(3-methoxyphenyl)acetamide
CID 16795321
2-(4-tert-butylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 710366

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide (CID 24653239) is N-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide is COc1cccc(NC(=O)COc2ccc(C(=O)N3CCCN(S(C)(=O)=O)CC3)cc2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide?
The InChIKey is AGPNGMROQAATJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-30-20-6-3-5-18(15-20)23-21(26)16-31-19-9-7-17(8-10-19)22(27)24-11-4-12-25(14-13-24)32(2,28)29/h3,5-10,15H,4,11-14,16H2,1-2H3,(H,23,26).
What are the key properties of N-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide?
N-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide has a molecular weight of 461.54 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)phenoxy]acetamide is sourced from PubChem (CID 24653239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).