naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate

C23H23NO4S — CID 2677398

IUPACnaphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(Oc1ccc2ccccc2c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H23NO4S/c25-23(28-21-13-12-18-8-3-4-9-19(18)16-21)20-10-7-11-22(17-20)29(26,27)24-14-5-1-2-6-15-24/h3-4,7-13,16-17H,1-2,5-6,14-15H2
InChIKeyGBKYPRCQGUIBTQ-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.62
Rot. Bonds4

About naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate

naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2677398) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Namenaphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID2677398
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Namenaphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(Oc1ccc2ccccc2c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H23NO4S/c25-23(28-21-13-12-18-8-3-4-9-19(18)16-21)20-10-7-11-22(17-20)29(26,27)24-14-5-1-2-6-15-24/h3-4,7-13,16-17H,1-2,5-6,14-15H2
InChIKeyGBKYPRCQGUIBTQ-UHFFFAOYSA-N
XLogP4.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 1089400
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 26188153
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975
(6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634117
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18275651
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936
(2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764400
(3-quinoxalin-2-ylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 56690922
(4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate
CID 2478012
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate (CID 2677398) is naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate is O=C(Oc1ccc2ccccc2c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is GBKYPRCQGUIBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c25-23(28-21-13-12-18-8-3-4-9-19(18)16-21)20-10-7-11-22(17-20)29(26,27)24-14-5-1-2-6-15-24/h3-4,7-13,16-17H,1-2,5-6,14-15H2.
What are the key properties of naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate?
naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 409.51 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2677398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).