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

C25H25Cl7FNO4S — CID 22866195

IUPAC2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@]1(c2ccc(C(Cl)(Cl)Cl)c(C(Cl)(Cl)Cl)c2)CCCCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C25H25Cl7FNO4S/c1-39(36,37)38-12-10-23(16-7-8-18(24(27,28)29)19(13-16)25(30,31)32)9-2-3-11-34(15-23)22(35)14-17-20(26)5-4-6-21(17)33/h4-8,13H,2-3,9-12,14-15H2,1H3/t23-/m1/s1
InChIKeyHOHWDQDDEMIFIE-HSZRJFAPSA-N
MW702.71 g/mol
LogP7.99
Rot. Bonds7

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

2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate (PubChem CID 22866195) has the molecular formula C25H25Cl7FNO4S and a molecular weight of 702.71 g/mol. Its IUPAC name is 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate
PubChem CID22866195
Molecular FormulaC25H25Cl7FNO4S
Molecular Weight702.71 g/mol
Exact Mass698.93
IUPAC Name2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@]1(c2ccc(C(Cl)(Cl)Cl)c(C(Cl)(Cl)Cl)c2)CCCCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C25H25Cl7FNO4S/c1-39(36,37)38-12-10-23(16-7-8-18(24(27,28)29)19(13-16)25(30,31)32)9-2-3-11-34(15-23)22(35)14-17-20(26)5-4-6-21(17)33/h4-8,13H,2-3,9-12,14-15H2,1H3/t23-/m1/s1
InChIKeyHOHWDQDDEMIFIE-HSZRJFAPSA-N
XLogP7.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.71
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate (CID 22866195) is 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCC[C@]1(c2ccc(C(Cl)(Cl)Cl)c(C(Cl)(Cl)Cl)c2)CCCCN(C(=O)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate?
The InChIKey is HOHWDQDDEMIFIE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25Cl7FNO4S/c1-39(36,37)38-12-10-23(16-7-8-18(24(27,28)29)19(13-16)25(30,31)32)9-2-3-11-34(15-23)22(35)14-17-20(26)5-4-6-21(17)33/h4-8,13H,2-3,9-12,14-15H2,1H3/t23-/m1/s1.
What are the key properties of 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate?
2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate has a molecular weight of 702.71 g/mol, XLogP of 7.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[3,4-bis(trichloromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 22866195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).