2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide

C23H30N2O5S — CID 43873489

IUPAC2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C23H30N2O5S/c1-18(19-7-9-20(29-2)10-8-19)24-23(26)17-30-21-11-13-22(14-12-21)31(27,28)25-15-5-3-4-6-16-25/h7-14,18H,3-6,15-17H2,1-2H3,(H,24,26)
InChIKeyNJIPMJNAKWIKKQ-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.52
Rot. Bonds8

About 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide

2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 43873489) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide
PubChem CID43873489
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C23H30N2O5S/c1-18(19-7-9-20(29-2)10-8-19)24-23(26)17-30-21-11-13-22(14-12-21)31(27,28)25-15-5-3-4-6-16-25/h7-14,18H,3-6,15-17H2,1-2H3,(H,24,26)
InChIKeyNJIPMJNAKWIKKQ-UHFFFAOYSA-N
XLogP3.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28554554
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 28552166
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 28552177
N-butan-2-yl-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4695524
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 7639683
2-[4-(cyclohexylsulfamoyl)phenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28551866
N-[1-(4-chlorophenyl)ethyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenoxy]acetamide
CID 43873496
N-(4-piperidin-1-ylsulfonylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1298043
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 43873383
N-(4-propan-2-ylphenyl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 45374710
methyl 2-(4-piperidin-1-ylsulfonylphenoxy)acetate
CID 1082948
(3R)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 99130969

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide (CID 43873489) is 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(C(C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is NJIPMJNAKWIKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-18(19-7-9-20(29-2)10-8-19)24-23(26)17-30-21-11-13-22(14-12-21)31(27,28)25-15-5-3-4-6-16-25/h7-14,18H,3-6,15-17H2,1-2H3,(H,24,26).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide?
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 446.57 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 43873489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).