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

C27H35ClFNO4S — CID 22866207

IUPAC2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)azepan-3-yl]ethyl methanesulfonate
SMILESCCc1ccc([C@@]2(CCOS(C)(=O)=O)CCCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1CC
InChIInChI=1S/C27H35ClFNO4S/c1-4-20-11-12-22(17-21(20)5-2)27(14-16-34-35(3,32)33)13-6-7-15-30(19-27)26(31)18-23-24(28)9-8-10-25(23)29/h8-12,17H,4-7,13-16,18-19H2,1-3H3/t27-/m1/s1
InChIKeyGKQZADKIKRFMHH-HHHXNRCGSA-N
MW524.10 g/mol
LogP5.46
Rot. Bonds9

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

2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)azepan-3-yl]ethyl methanesulfonate (PubChem CID 22866207) has the molecular formula C27H35ClFNO4S and a molecular weight of 524.10 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)azepan-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)azepan-3-yl]ethyl methanesulfonate
PubChem CID22866207
Molecular FormulaC27H35ClFNO4S
Molecular Weight524.10 g/mol
Exact Mass523.20
IUPAC Name2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)azepan-3-yl]ethyl methanesulfonate
SMILESCCc1ccc([C@@]2(CCOS(C)(=O)=O)CCCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1CC
InChIInChI=1S/C27H35ClFNO4S/c1-4-20-11-12-22(17-21(20)5-2)27(14-16-34-35(3,32)33)13-6-7-15-30(19-27)26(31)18-23-24(28)9-8-10-25(23)29/h8-12,17H,4-7,13-16,18-19H2,1-3H3/t27-/m1/s1
InChIKeyGKQZADKIKRFMHH-HHHXNRCGSA-N
XLogP5.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.10
LogP ≤ 55.46
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-diethylphenyl)azepan-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)azepan-3-yl]ethyl methanesulfonate (CID 22866207) is 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)azepan-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)azepan-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)azepan-3-yl]ethyl methanesulfonate is CCc1ccc([C@@]2(CCOS(C)(=O)=O)CCCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1CC.
What is the InChIKey of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)azepan-3-yl]ethyl methanesulfonate?
The InChIKey is GKQZADKIKRFMHH-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H35ClFNO4S/c1-4-20-11-12-22(17-21(20)5-2)27(14-16-34-35(3,32)33)13-6-7-15-30(19-27)26(31)18-23-24(28)9-8-10-25(23)29/h8-12,17H,4-7,13-16,18-19H2,1-3H3/t27-/m1/s1.
What are the key properties of 2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)azepan-3-yl]ethyl methanesulfonate?
2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-diethylphenyl)azepan-3-yl]ethyl methanesulfonate has a molecular weight of 524.10 g/mol, XLogP of 5.46, 9 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-diethylphenyl)azepan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 22866207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).