6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol

C17H26FN3O4S — CID 70711682

IUPAC6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol
SMILESCS(=O)(=O)c1ccc(N2CCN(CC3(O)CNCCOC3)CC2)c(F)c1
InChIInChI=1S/C17H26FN3O4S/c1-26(23,24)14-2-3-16(15(18)10-14)21-7-5-20(6-8-21)12-17(22)11-19-4-9-25-13-17/h2-3,10,19,22H,4-9,11-13H2,1H3
InChIKeyBMLLNCHWDNQMOL-UHFFFAOYSA-N
MW387.48 g/mol
LogP-0.30
Rot. Bonds4

About 6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol

6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol (PubChem CID 70711682) has the molecular formula C17H26FN3O4S and a molecular weight of 387.48 g/mol. Its IUPAC name is 6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol
PubChem CID70711682
Molecular FormulaC17H26FN3O4S
Molecular Weight387.48 g/mol
Exact Mass387.16
IUPAC Name6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol
SMILESCS(=O)(=O)c1ccc(N2CCN(CC3(O)CNCCOC3)CC2)c(F)c1
InChIInChI=1S/C17H26FN3O4S/c1-26(23,24)14-2-3-16(15(18)10-14)21-7-5-20(6-8-21)12-17(22)11-19-4-9-25-13-17/h2-3,10,19,22H,4-9,11-13H2,1H3
InChIKeyBMLLNCHWDNQMOL-UHFFFAOYSA-N
XLogP-0.30
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol with MolForge

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

Launch Full Analysis

Related Compounds

4-(difluoromethylsulfonyl)-N-(2-methyl-2-morpholin-4-ylpropyl)aniline
CID 47046016
2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline
CID 5205949
4-(difluoromethylsulfonyl)-N-(2-morpholin-4-ylethyl)aniline
CID 43455313
4-(difluoromethylsulfonyl)-N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]aniline
CID 47053508
4-(difluoromethylsulfonyl)-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]aniline
CID 55831410
3-({4-[2-Fluoro-4-(methylsulfonyl)phenyl]piperazin-1-yl}methyl)pyrrolidin-3-ol
CID 70729833
N-[4-(2,6-dimethylmorpholin-4-yl)butyl]-4-(trifluoromethylsulfonyl)aniline
CID 72101134
4-(difluoromethylsulfonyl)-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 78952542
1-[4-[4-(difluoromethylsulfonyl)phenyl]morpholin-2-yl]-N-methylmethanamine
CID 81692349
4-(difluoromethylsulfonyl)-N-methyl-N-(morpholin-2-ylmethyl)aniline
CID 81692626
[4-[4-(Difluoromethylsulfonyl)phenyl]morpholin-3-yl]methanamine
CID 83095666
1-[4-[4-(difluoromethylsulfonyl)phenyl]morpholin-3-yl]-N-methylmethanamine
CID 83104312

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol (CID 70711682) is 6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol is CS(=O)(=O)c1ccc(N2CCN(CC3(O)CNCCOC3)CC2)c(F)c1.
What is the InChIKey of 6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol?
The InChIKey is BMLLNCHWDNQMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O4S/c1-26(23,24)14-2-3-16(15(18)10-14)21-7-5-20(6-8-21)12-17(22)11-19-4-9-25-13-17/h2-3,10,19,22H,4-9,11-13H2,1H3.
What are the key properties of 6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol?
6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol has a molecular weight of 387.48 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70711682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).