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

C12H17NO4S — CID 62968856

IUPAC4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol
SMILESCC1CN(S(=O)(=O)c2ccc(O)cc2)CCCO1
InChIInChI=1S/C12H17NO4S/c1-10-9-13(7-2-8-17-10)18(15,16)12-5-3-11(14)4-6-12/h3-6,10,14H,2,7-9H2,1H3
InChIKeyGBUXEBKBKQSLKO-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.19
Rot. Bonds2

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

4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol (PubChem CID 62968856) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol.

Molecular Properties

Compound Name4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol
PubChem CID62968856
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol
SMILESCC1CN(S(=O)(=O)c2ccc(O)cc2)CCCO1
InChIInChI=1S/C12H17NO4S/c1-10-9-13(7-2-8-17-10)18(15,16)12-5-3-11(14)4-6-12/h3-6,10,14H,2,7-9H2,1H3
InChIKeyGBUXEBKBKQSLKO-UHFFFAOYSA-N
XLogP1.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]ethanol
CID 62967994
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
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)sulfonyl-N-propan-2-ylbenzamide
CID 110343753
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
N-methyl-1-[4-(2-methylmorpholin-4-yl)sulfonylphenyl]methanamine
CID 60822203

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol?
The IUPAC name of 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol (CID 62968856) is 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol.
What is the SMILES notation for 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol?
The canonical SMILES for 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol is CC1CN(S(=O)(=O)c2ccc(O)cc2)CCCO1.
What is the InChIKey of 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol?
The InChIKey is GBUXEBKBKQSLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-10-9-13(7-2-8-17-10)18(15,16)12-5-3-11(14)4-6-12/h3-6,10,14H,2,7-9H2,1H3.
What are the key properties of 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol?
4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol has a molecular weight of 271.34 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol is sourced from PubChem (CID 62968856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).