(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate

C21H24FNO5S — CID 2630800

IUPAC(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
SMILESCOc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1F
InChIInChI=1S/C21H24FNO5S/c1-27-20-10-9-16(13-19(20)22)15-28-21(24)17-7-6-8-18(14-17)29(25,26)23-11-4-2-3-5-12-23/h6-10,13-14H,2-5,11-12,15H2,1H3
InChIKeyQCDNDTCPDIAUEV-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.76
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate

(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2630800) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID2630800
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
SMILESCOc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1F
InChIInChI=1S/C21H24FNO5S/c1-27-20-10-9-16(13-19(20)22)15-28-21(24)17-7-6-8-18(14-17)29(25,26)23-11-4-2-3-5-12-23/h6-10,13-14H,2-5,11-12,15H2,1H3
InChIKeyQCDNDTCPDIAUEV-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

(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2630914
(3-fluoro-4-methoxyphenyl)methyl 3-methylsulfonylbenzoate
CID 18082239
(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 4593615
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 43016049
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348
(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699907
(3-fluoro-4-methoxyphenyl)methyl 3-hydroxybenzoate
CID 2627760
(3,4-dimethoxyphenyl)methyl 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 25388701
(2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764400
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
(3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42980000
[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2594840

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate (CID 2630800) is (3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate is COc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is QCDNDTCPDIAUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-27-20-10-9-16(13-19(20)22)15-28-21(24)17-7-6-8-18(14-17)29(25,26)23-11-4-2-3-5-12-23/h6-10,13-14H,2-5,11-12,15H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate?
(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate 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 (3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2630800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).