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

C25H31ClFNO4S — CID 22866215

IUPAC2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate
SMILESCc1ccc([C@@]2(CCOS(C)(=O)=O)CCCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1C
InChIInChI=1S/C25H31ClFNO4S/c1-18-9-10-20(15-19(18)2)25(12-14-32-33(3,30)31)11-4-5-13-28(17-25)24(29)16-21-22(26)7-6-8-23(21)27/h6-10,15H,4-5,11-14,16-17H2,1-3H3/t25-/m1/s1
InChIKeyOLKMVKPYDBFPQD-RUZDIDTESA-N
MW496.04 g/mol
LogP4.96
Rot. Bonds7

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

2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate (PubChem CID 22866215) has the molecular formula C25H31ClFNO4S and a molecular weight of 496.04 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate
PubChem CID22866215
Molecular FormulaC25H31ClFNO4S
Molecular Weight496.04 g/mol
Exact Mass495.16
IUPAC Name2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate
SMILESCc1ccc([C@@]2(CCOS(C)(=O)=O)CCCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1C
InChIInChI=1S/C25H31ClFNO4S/c1-18-9-10-20(15-19(18)2)25(12-14-32-33(3,30)31)11-4-5-13-28(17-25)24(29)16-21-22(26)7-6-8-23(21)27/h6-10,15H,4-5,11-14,16-17H2,1-3H3/t25-/m1/s1
InChIKeyOLKMVKPYDBFPQD-RUZDIDTESA-N
XLogP4.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate (CID 22866215) is 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate is Cc1ccc([C@@]2(CCOS(C)(=O)=O)CCCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1C.
What is the InChIKey of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate?
The InChIKey is OLKMVKPYDBFPQD-RUZDIDTESA-N. The full InChI is InChI=1S/C25H31ClFNO4S/c1-18-9-10-20(15-19(18)2)25(12-14-32-33(3,30)31)11-4-5-13-28(17-25)24(29)16-21-22(26)7-6-8-23(21)27/h6-10,15H,4-5,11-14,16-17H2,1-3H3/t25-/m1/s1.
What are the key properties of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate?
2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate has a molecular weight of 496.04 g/mol, XLogP of 4.96, 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-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 22866215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).