1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane

C19H21F2NO2S — CID 121146243

IUPAC1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane
SMILESO=S(=O)(Cc1cc(F)ccc1F)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H21F2NO2S/c20-18-9-10-19(21)17(12-18)14-25(23,24)22-11-5-4-8-16(13-22)15-6-2-1-3-7-15/h1-3,6-7,9-10,12,16H,4-5,8,11,13-14H2
InChIKeyURWDEVAWSREPSU-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.06
Rot. Bonds4

About 1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane

1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane (PubChem CID 121146243) has the molecular formula C19H21F2NO2S and a molecular weight of 365.45 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane
PubChem CID121146243
Molecular FormulaC19H21F2NO2S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane
SMILESO=S(=O)(Cc1cc(F)ccc1F)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H21F2NO2S/c20-18-9-10-19(21)17(12-18)14-25(23,24)22-11-5-4-8-16(13-22)15-6-2-1-3-7-15/h1-3,6-7,9-10,12,16H,4-5,8,11,13-14H2
InChIKeyURWDEVAWSREPSU-UHFFFAOYSA-N
XLogP4.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane?
The IUPAC name of 1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane (CID 121146243) is 1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane?
The canonical SMILES for 1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane is O=S(=O)(Cc1cc(F)ccc1F)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of 1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane?
The InChIKey is URWDEVAWSREPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO2S/c20-18-9-10-19(21)17(12-18)14-25(23,24)22-11-5-4-8-16(13-22)15-6-2-1-3-7-15/h1-3,6-7,9-10,12,16H,4-5,8,11,13-14H2.
What are the key properties of 1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane?
1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane has a molecular weight of 365.45 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane is sourced from PubChem (CID 121146243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).