naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate

C24H25NO4S — CID 4044191

IUPACnaphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCc1cccc2ccccc12)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H25NO4S/c26-24(29-18-21-10-7-9-19-8-3-4-11-23(19)21)20-12-14-22(15-13-20)30(27,28)25-16-5-1-2-6-17-25/h3-4,7-15H,1-2,5-6,16-18H2
InChIKeyVGSUEMQEZNJHAX-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.76
Rot. Bonds5

About naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate

naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 4044191) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID4044191
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Namenaphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCc1cccc2ccccc12)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H25NO4S/c26-24(29-18-21-10-7-9-19-8-3-4-11-23(19)21)20-12-14-22(15-13-20)30(27,28)25-16-5-1-2-6-17-25/h3-4,7-15H,1-2,5-6,16-18H2
InChIKeyVGSUEMQEZNJHAX-UHFFFAOYSA-N
XLogP4.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767619
(3-oxobenzo[f]chromen-1-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2116758
(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 55390076
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2532376
(1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 3327502
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
furan-2-ylmethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2683146
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate (CID 4044191) is naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate is O=C(OCc1cccc2ccccc12)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is VGSUEMQEZNJHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c26-24(29-18-21-10-7-9-19-8-3-4-11-23(19)21)20-12-14-22(15-13-20)30(27,28)25-16-5-1-2-6-17-25/h3-4,7-15H,1-2,5-6,16-18H2.
What are the key properties of naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate?
naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 423.53 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 4044191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).