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

C23H30N2O4S2 — CID 28554554

IUPAC2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C23H30N2O4S2/c1-18(19-7-11-21(30-2)12-8-19)24-23(26)17-29-20-9-13-22(14-10-20)31(27,28)25-15-5-3-4-6-16-25/h7-14,18H,3-6,15-17H2,1-2H3,(H,24,26)/t18-/m1/s1
InChIKeyPLKZVLPGBRXVOS-GOSISDBHSA-N
MW462.64 g/mol
LogP4.23
Rot. Bonds8

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

2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide (PubChem CID 28554554) has the molecular formula C23H30N2O4S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide
PubChem CID28554554
Molecular FormulaC23H30N2O4S2
Molecular Weight462.64 g/mol
Exact Mass462.16
IUPAC Name2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C23H30N2O4S2/c1-18(19-7-11-21(30-2)12-8-19)24-23(26)17-29-20-9-13-22(14-10-20)31(27,28)25-15-5-3-4-6-16-25/h7-14,18H,3-6,15-17H2,1-2H3,(H,24,26)/t18-/m1/s1
InChIKeyPLKZVLPGBRXVOS-GOSISDBHSA-N
XLogP4.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43873489
N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-2-[4-(propan-2-ylsulfamoyl)phenoxy]acetamide
CID 28552015
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 28557494
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 28552166
2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenoxy]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28553756
N-butan-2-yl-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4695524
2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28553982
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 7639683
N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-2-[4-(phenylsulfamoyl)phenoxy]acetamide
CID 28553139
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 28552366
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide (CID 28554554) is 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide is CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
The InChIKey is PLKZVLPGBRXVOS-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N2O4S2/c1-18(19-7-11-21(30-2)12-8-19)24-23(26)17-29-20-9-13-22(14-10-20)31(27,28)25-15-5-3-4-6-16-25/h7-14,18H,3-6,15-17H2,1-2H3,(H,24,26)/t18-/m1/s1.
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide has a molecular weight of 462.64 g/mol, XLogP of 4.23, 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-[(1R)-1-(4-methylsulfanylphenyl)ethyl]acetamide is sourced from PubChem (CID 28554554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).