[3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol

C14H21NO5S — CID 102704043

IUPAC[3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol
SMILESCOc1cc(CO)ccc1S(=O)(=O)N1CCCOC(C)C1
InChIInChI=1S/C14H21NO5S/c1-11-9-15(6-3-7-20-11)21(17,18)14-5-4-12(10-16)8-13(14)19-2/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3
InChIKeyMZUPGBQAQPLQKB-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.99
Rot. Bonds4

About [3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol

[3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol (PubChem CID 102704043) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is [3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol.

Molecular Properties

Compound Name[3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol
PubChem CID102704043
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name[3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol
SMILESCOc1cc(CO)ccc1S(=O)(=O)N1CCCOC(C)C1
InChIInChI=1S/C14H21NO5S/c1-11-9-15(6-3-7-20-11)21(17,18)14-5-4-12(10-16)8-13(14)19-2/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3
InChIKeyMZUPGBQAQPLQKB-UHFFFAOYSA-N
XLogP0.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(azocan-1-ylsulfonyl)-3-methoxyphenyl]methanol
CID 102703936
4-(5-bromo-2-methoxyphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 62967481
[3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylphenyl]methanol
CID 105116842
1-[3-methoxy-4-(3-methylpiperidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 102704312
[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-fluorophenyl]methanol
CID 104961473
5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 55152567
3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986710
1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine
CID 102704166
[4-(4-amino-2-methoxyphenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102931832
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 114363592
4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid
CID 102919520
4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol
CID 62968856

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol?
The IUPAC name of [3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol (CID 102704043) is [3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol.
What is the SMILES notation for [3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol?
The canonical SMILES for [3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol is COc1cc(CO)ccc1S(=O)(=O)N1CCCOC(C)C1.
What is the InChIKey of [3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol?
The InChIKey is MZUPGBQAQPLQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-11-9-15(6-3-7-20-11)21(17,18)14-5-4-12(10-16)8-13(14)19-2/h4-5,8,11,16H,3,6-7,9-10H2,1-2H3.
What are the key properties of [3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol?
[3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol has a molecular weight of 315.39 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol is sourced from PubChem (CID 102704043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).