(2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

C21H24FNO5S — CID 7854708

IUPAC(2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1ccccc1F
InChIInChI=1S/C21H24FNO5S/c1-27-20-11-10-17(29(25,26)23-12-6-2-3-7-13-23)14-18(20)21(24)28-15-16-8-4-5-9-19(16)22/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3
InChIKeyRQGVMYZJOHWAAP-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.76
Rot. Bonds6

About (2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

(2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 7854708) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID7854708
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name(2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1ccccc1F
InChIInChI=1S/C21H24FNO5S/c1-27-20-11-10-17(29(25,26)23-12-6-2-3-7-13-23)14-18(20)21(24)28-15-16-8-4-5-9-19(16)22/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3
InChIKeyRQGVMYZJOHWAAP-UHFFFAOYSA-N
XLogP3.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2442739
(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16568706
(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55384474
(2-fluorophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2568864
(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636169
[2-(carbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2115623
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426
(2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 42983563
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
(2-fluorophenyl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 23849342
2-fluoro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4799979
2-methoxy-N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590884

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of (2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (CID 7854708) is (2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for (2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is RQGVMYZJOHWAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-27-20-11-10-17(29(25,26)23-12-6-2-3-7-13-23)14-18(20)21(24)28-15-16-8-4-5-9-19(16)22/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3.
What are the key properties of (2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
(2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 421.49 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 7854708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).