1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol

C14H21NO4S — CID 62967994

IUPAC1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol
SMILESCC1CN(S(=O)(=O)c2ccc(C(C)O)cc2)CCCO1
InChIInChI=1S/C14H21NO4S/c1-11-10-15(8-3-9-19-11)20(17,18)14-6-4-13(5-7-14)12(2)16/h4-7,11-12,16H,3,8-10H2,1-2H3
InChIKeyDJNPQFFHJSQBHI-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.54
Rot. Bonds3

About 1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol

1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol (PubChem CID 62967994) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol
PubChem CID62967994
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol
SMILESCC1CN(S(=O)(=O)c2ccc(C(C)O)cc2)CCCO1
InChIInChI=1S/C14H21NO4S/c1-11-10-15(8-3-9-19-11)20(17,18)14-6-4-13(5-7-14)12(2)16/h4-7,11-12,16H,3,8-10H2,1-2H3
InChIKeyDJNPQFFHJSQBHI-UHFFFAOYSA-N
XLogP1.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol
CID 62968856
4-(2-methylmorpholin-4-yl)sulfonyl-N-propan-2-ylbenzamide
CID 110343753
4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 18072868
5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyridin-2-amine
CID 62968539
2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62987939
azepan-1-yl-[4-(2-methylmorpholin-4-yl)sulfonylphenyl]methanone
CID 110343797
1-[4-(3-ethyl-4-methylpiperazin-1-yl)sulfonylphenyl]ethanol
CID 63615234
4-(4-fluorophenyl)sulfonyl-2-methylmorpholine
CID 43388105
2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986535
4-(2-methylmorpholin-4-yl)sulfonylbenzonitrile
CID 24692962
[5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]pyrimidin-2-yl]hydrazine
CID 62967611
4-[4-(2-bromoethyl)phenyl]sulfonyl-2-methylmorpholine
CID 110313837

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol?
The IUPAC name of 1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol (CID 62967994) is 1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol.
What is the SMILES notation for 1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol?
The canonical SMILES for 1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol is CC1CN(S(=O)(=O)c2ccc(C(C)O)cc2)CCCO1.
What is the InChIKey of 1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol?
The InChIKey is DJNPQFFHJSQBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-11-10-15(8-3-9-19-11)20(17,18)14-6-4-13(5-7-14)12(2)16/h4-7,11-12,16H,3,8-10H2,1-2H3.
What are the key properties of 1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol?
1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol has a molecular weight of 299.39 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol is sourced from PubChem (CID 62967994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).