2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol

C14H21FN2O3S — CID 63310011

IUPAC2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCCN(CCO)CC1
InChIInChI=1S/C14H21FN2O3S/c15-14-4-2-13(3-5-14)12-21(19,20)17-7-1-6-16(8-9-17)10-11-18/h2-5,18H,1,6-12H2
InChIKeySMCRGYYXRFEBJW-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.66
Rot. Bonds5

About 2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol

2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 63310011) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol
PubChem CID63310011
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCCN(CCO)CC1
InChIInChI=1S/C14H21FN2O3S/c15-14-4-2-13(3-5-14)12-21(19,20)17-7-1-6-16(8-9-17)10-11-18/h2-5,18H,1,6-12H2
InChIKeySMCRGYYXRFEBJW-UHFFFAOYSA-N
XLogP0.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine
CID 110413693
(1S)-1-cyclopropyl-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethanol
CID 97039297
N-ethyl-2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]acetamide
CID 37307741
1-[(4-fluorophenyl)methylsulfonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine
CID 90534098
1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 110399069
2-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 110395827
2-[4-(2-chloroethylsulfonyl)-1,4-diazepan-1-yl]ethanol
CID 107652652
1-(4-fluorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107223613
2-[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]ethanol
CID 63310144
1-[2-(2-ethylimidazol-1-yl)ethyl]-4-[(4-fluorophenyl)methylsulfonyl]piperazine
CID 90561951
1-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]ethanol
CID 103834665
4-[(4-fluorophenyl)methylsulfonyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110811162

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol (CID 63310011) is 2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol is O=S(=O)(Cc1ccc(F)cc1)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is SMCRGYYXRFEBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c15-14-4-2-13(3-5-14)12-21(19,20)17-7-1-6-16(8-9-17)10-11-18/h2-5,18H,1,6-12H2.
What are the key properties of 2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 316.40 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 63310011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).