4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane

C18H28FN3O4S — CID 167982941

IUPAC4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane
SMILESO=S(=O)(F)Oc1ccc(CN2CCN(CCN3CCCOCC3)CC2)cc1
InChIInChI=1S/C18H28FN3O4S/c19-27(23,24)26-18-4-2-17(3-5-18)16-22-11-9-21(10-12-22)8-7-20-6-1-14-25-15-13-20/h2-5H,1,6-16H2
InChIKeyCFCQKSOSFSDJIO-UHFFFAOYSA-N
MW401.50 g/mol
LogP1.12
Rot. Bonds7

About 4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane

4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane (PubChem CID 167982941) has the molecular formula C18H28FN3O4S and a molecular weight of 401.50 g/mol. Its IUPAC name is 4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane
PubChem CID167982941
Molecular FormulaC18H28FN3O4S
Molecular Weight401.50 g/mol
Exact Mass401.18
IUPAC Name4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane
SMILESO=S(=O)(F)Oc1ccc(CN2CCN(CCN3CCCOCC3)CC2)cc1
InChIInChI=1S/C18H28FN3O4S/c19-27(23,24)26-18-4-2-17(3-5-18)16-22-11-9-21(10-12-22)8-7-20-6-1-14-25-15-13-20/h2-5H,1,6-16H2
InChIKeyCFCQKSOSFSDJIO-UHFFFAOYSA-N
XLogP1.12
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane 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

1-[(4-fluorosulfonyloxyphenyl)methyl]-4-(2-hydroxybenzoyl)piperazine
CID 154873219
4-(1,4-oxazepan-4-ylmethyl)aniline
CID 62988786
[4-(1,4-oxazepan-4-ylmethyl)phenyl]methanol
CID 112631236
4-[(4-fluorosulfonyloxy-3,5-dimethylphenyl)methyl]morpholine
CID 154879948
4-[[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]morpholine
CID 44588214
4-[(2-fluorosulfonyloxyphenyl)methyl]morpholine
CID 174848163
[4-(morpholin-4-ylmethyl)phenyl] carbamate
CID 175493722
2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline
CID 154873216
4-(morpholin-4-ylmethyl)aniline;4-(piperidin-1-ylmethyl)aniline
CID 159454325
2-[4-(morpholin-4-ylmethyl)phenoxy]acetic acid;hydrochloride
CID 46736007
2-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenol
CID 107694057
2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenol
CID 82979671

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane?
The IUPAC name of 4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane (CID 167982941) is 4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane.
What is the SMILES notation for 4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane?
The canonical SMILES for 4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane is O=S(=O)(F)Oc1ccc(CN2CCN(CCN3CCCOCC3)CC2)cc1.
What is the InChIKey of 4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane?
The InChIKey is CFCQKSOSFSDJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O4S/c19-27(23,24)26-18-4-2-17(3-5-18)16-22-11-9-21(10-12-22)8-7-20-6-1-14-25-15-13-20/h2-5H,1,6-16H2.
What are the key properties of 4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane?
4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane has a molecular weight of 401.50 g/mol, XLogP of 1.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane is sourced from PubChem (CID 167982941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).