(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate

C20H21Cl2NO4S — CID 4593615

IUPAC(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCc1ccc(Cl)c(Cl)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H21Cl2NO4S/c21-18-9-8-15(12-19(18)22)14-27-20(24)16-6-5-7-17(13-16)28(25,26)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11,14H2
InChIKeyBOIFEZBQTXIUNU-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.92
Rot. Bonds5

About (3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate

(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 4593615) has the molecular formula C20H21Cl2NO4S and a molecular weight of 442.36 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID4593615
Molecular FormulaC20H21Cl2NO4S
Molecular Weight442.36 g/mol
Exact Mass441.06
IUPAC Name(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCc1ccc(Cl)c(Cl)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H21Cl2NO4S/c21-18-9-8-15(12-19(18)22)14-27-20(24)16-6-5-7-17(13-16)28(25,26)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11,14H2
InChIKeyBOIFEZBQTXIUNU-UHFFFAOYSA-N
XLogP4.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699907
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348
(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 2630800
(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 3881393
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
CID 2361437
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573
(3-phenyl-1,2-oxazol-5-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 55476044
1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 9398340
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 55458738

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of (3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate (CID 4593615) is (3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate is O=C(OCc1ccc(Cl)c(Cl)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of (3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is BOIFEZBQTXIUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO4S/c21-18-9-8-15(12-19(18)22)14-27-20(24)16-6-5-7-17(13-16)28(25,26)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11,14H2.
What are the key properties of (3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate?
(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 442.36 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 4593615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).