2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate

C23H25Cl3FNO4S — CID 22866200

IUPAC2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C23H25Cl3FNO4S/c1-33(30,31)32-12-10-23(16-7-8-19(25)20(26)13-16)9-2-3-11-28(15-23)22(29)14-17-18(24)5-4-6-21(17)27/h4-8,13H,2-3,9-12,14-15H2,1H3/t23-/m1/s1
InChIKeySPNDLWXRTLMQNF-HSZRJFAPSA-N
MW536.88 g/mol
LogP5.65
Rot. Bonds7

About 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate

2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate (PubChem CID 22866200) has the molecular formula C23H25Cl3FNO4S and a molecular weight of 536.88 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate
PubChem CID22866200
Molecular FormulaC23H25Cl3FNO4S
Molecular Weight536.88 g/mol
Exact Mass535.06
IUPAC Name2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C23H25Cl3FNO4S/c1-33(30,31)32-12-10-23(16-7-8-19(25)20(26)13-16)9-2-3-11-28(15-23)22(29)14-17-18(24)5-4-6-21(17)27/h4-8,13H,2-3,9-12,14-15H2,1H3/t23-/m1/s1
InChIKeySPNDLWXRTLMQNF-HSZRJFAPSA-N
XLogP5.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.88
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)pyrrolidin-3-yl]ethyl methanesulfonate
CID 22870249
2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate
CID 22866215
2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-difluorophenyl)azepan-3-yl]ethyl methanesulfonate
CID 22866210
2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(4-methylphenyl)azepan-3-yl]ethyl methanesulfonate
CID 22866220
2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]azepan-3-yl]ethyl methanesulfonate
CID 22866196
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
CID 54373145
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-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone
CID 22866243
2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
CID 67752581
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone
CID 67752340
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
CID 67752337
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone
CID 22866279

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate (CID 22866200) is 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCCN(C(=O)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate?
The InChIKey is SPNDLWXRTLMQNF-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25Cl3FNO4S/c1-33(30,31)32-12-10-23(16-7-8-19(25)20(26)13-16)9-2-3-11-28(15-23)22(29)14-17-18(24)5-4-6-21(17)27/h4-8,13H,2-3,9-12,14-15H2,1H3/t23-/m1/s1.
What are the key properties of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate?
2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate has a molecular weight of 536.88 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 22866200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).