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

C13H16FNO5S — CID 102919520

IUPAC4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid
SMILESCC1CN(S(=O)(=O)c2cc(F)ccc2C(=O)O)CCCO1
InChIInChI=1S/C13H16FNO5S/c1-9-8-15(5-2-6-20-9)21(18,19)12-7-10(14)3-4-11(12)13(16)17/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyUPYLNJWEHVBHNE-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.32
Rot. Bonds3

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

4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid (PubChem CID 102919520) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid
PubChem CID102919520
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid
SMILESCC1CN(S(=O)(=O)c2cc(F)ccc2C(=O)O)CCCO1
InChIInChI=1S/C13H16FNO5S/c1-9-8-15(5-2-6-20-9)21(18,19)12-7-10(14)3-4-11(12)13(16)17/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyUPYLNJWEHVBHNE-UHFFFAOYSA-N
XLogP1.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid
CID 102919377
4-fluoro-2-morpholin-4-ylsulfonylbenzoic acid
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4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 102919474
3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylbenzoic acid
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3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986710
4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62988467
4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid
CID 102919549
5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-3-carboxylic acid
CID 55152573
4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenol
CID 62968856
4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid
CID 102919495
4-(4-fluorophenyl)sulfonyl-2-methylmorpholine
CID 43388105

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid (CID 102919520) is 4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid is CC1CN(S(=O)(=O)c2cc(F)ccc2C(=O)O)CCCO1.
What is the InChIKey of 4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid?
The InChIKey is UPYLNJWEHVBHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-9-8-15(5-2-6-20-9)21(18,19)12-7-10(14)3-4-11(12)13(16)17/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid?
4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid has a molecular weight of 317.34 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 102919520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).