2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate

C23H27Cl2NO5S — CID 22866201

IUPAC2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate
SMILESCOc1ccccc1C(=O)N1CCCC[C@](CCOS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H27Cl2NO5S/c1-30-21-8-4-3-7-18(21)22(27)26-13-6-5-11-23(16-26,12-14-31-32(2,28)29)17-9-10-19(24)20(25)15-17/h3-4,7-10,15H,5-6,11-14,16H2,1-2H3/t23-/m1/s1
InChIKeyAWXSWIFFJLVRHG-HSZRJFAPSA-N
MW500.44 g/mol
LogP4.93
Rot. Bonds7

About 2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate

2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate (PubChem CID 22866201) has the molecular formula C23H27Cl2NO5S and a molecular weight of 500.44 g/mol. Its IUPAC name is 2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate
PubChem CID22866201
Molecular FormulaC23H27Cl2NO5S
Molecular Weight500.44 g/mol
Exact Mass499.10
IUPAC Name2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate
SMILESCOc1ccccc1C(=O)N1CCCC[C@](CCOS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H27Cl2NO5S/c1-30-21-8-4-3-7-18(21)22(27)26-13-6-5-11-23(16-26,12-14-31-32(2,28)29)17-9-10-19(24)20(25)15-17/h3-4,7-10,15H,5-6,11-14,16H2,1-2H3/t23-/m1/s1
InChIKeyAWXSWIFFJLVRHG-HSZRJFAPSA-N
XLogP4.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate
CID 22866200
2-[3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]acetaldehyde
CID 20659814
2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate
CID 159627241
2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 22870249
2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate
CID 18464771
2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate
CID 22866215
2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate
CID 15392024
2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 18464895
1-[2-[3-(3,4-dichlorophenyl)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 67562160
2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate
CID 22866220
[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 19970104
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113080152

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate (CID 22866201) is 2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate is COc1ccccc1C(=O)N1CCCC[C@](CCOS(C)(=O)=O)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate?
The InChIKey is AWXSWIFFJLVRHG-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H27Cl2NO5S/c1-30-21-8-4-3-7-18(21)22(27)26-13-6-5-11-23(16-26,12-14-31-32(2,28)29)17-9-10-19(24)20(25)15-17/h3-4,7-10,15H,5-6,11-14,16H2,1-2H3/t23-/m1/s1.
What are the key properties of 2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate?
2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate has a molecular weight of 500.44 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(3,4-dichlorophenyl)-1-(2-methoxybenzoyl)azepan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 22866201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).