(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate

C21H25NO4S — CID 2557835

IUPAC(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESCc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H25NO4S/c1-17-6-8-18(9-7-17)16-26-21(23)19-10-12-20(13-11-19)27(24,25)22-14-4-2-3-5-15-22/h6-13H,2-5,14-16H2,1H3
InChIKeyRZVRFHLSVQHDER-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.92
Rot. Bonds5

About (4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate

(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2557835) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID2557835
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESCc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H25NO4S/c1-17-6-8-18(9-7-17)16-26-21(23)19-10-12-20(13-11-19)27(24,25)22-14-4-2-3-5-15-22/h6-13H,2-5,14-16H2,1H3
InChIKeyRZVRFHLSVQHDER-UHFFFAOYSA-N
XLogP3.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301
(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954495
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7377152
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767619
(5-methyl-1,2-oxazol-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 8937003
(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2630914
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of (4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate (CID 2557835) is (4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for (4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for (4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate is Cc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is RZVRFHLSVQHDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-17-6-8-18(9-7-17)16-26-21(23)19-10-12-20(13-11-19)27(24,25)22-14-4-2-3-5-15-22/h6-13H,2-5,14-16H2,1H3.
What are the key properties of (4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 387.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2557835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).