4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid

C14H19NO5S — CID 62988331

IUPAC4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid
SMILESCC1CN(S(=O)(=O)Cc2ccc(C(=O)O)cc2)CCCO1
InChIInChI=1S/C14H19NO5S/c1-11-9-15(7-2-8-20-11)21(18,19)10-12-3-5-13(6-4-12)14(16)17/h3-6,11H,2,7-10H2,1H3,(H,16,17)
InChIKeyKOBWMXLNCBRCPK-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.33
Rot. Bonds4

About 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid

4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid (PubChem CID 62988331) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid
PubChem CID62988331
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid
SMILESCC1CN(S(=O)(=O)Cc2ccc(C(=O)O)cc2)CCCO1
InChIInChI=1S/C14H19NO5S/c1-11-9-15(7-2-8-20-11)21(18,19)10-12-3-5-13(6-4-12)14(16)17/h3-6,11H,2,7-10H2,1H3,(H,16,17)
InChIKeyKOBWMXLNCBRCPK-UHFFFAOYSA-N
XLogP1.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 106668383
4-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 18072868
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid
CID 43362418
5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid
CID 55152573
[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]phenyl]methanol
CID 104961468
4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol
CID 62968856
4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid
CID 107215693
(2R)-2-methyl-4-(2-phenylethylsulfonyl)morpholine
CID 51710241
4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid
CID 139014012
[3-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanol
CID 102704043
4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid
CID 102919520
[4-(aminomethyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119316814

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid?
The IUPAC name of 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid (CID 62988331) is 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid.
What is the SMILES notation for 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid?
The canonical SMILES for 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid is CC1CN(S(=O)(=O)Cc2ccc(C(=O)O)cc2)CCCO1.
What is the InChIKey of 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid?
The InChIKey is KOBWMXLNCBRCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-11-9-15(7-2-8-20-11)21(18,19)10-12-3-5-13(6-4-12)14(16)17/h3-6,11H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid?
4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.33, 4 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)sulfonylmethyl]benzoic acid is sourced from PubChem (CID 62988331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).