naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C22H21NO5S — CID 2677401

IUPACnaphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H21NO5S/c1-16-6-7-19(15-21(16)29(25,26)23-10-12-27-13-11-23)22(24)28-20-9-8-17-4-2-3-5-18(17)14-20/h2-9,14-15H,10-13H2,1H3
InChIKeyOYADSNMPSAONQA-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.39
Rot. Bonds4

About naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate

naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2677401) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Namenaphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2677401
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Namenaphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H21NO5S/c1-16-6-7-19(15-21(16)29(25,26)23-10-12-27-13-11-23)22(24)28-20-9-8-17-4-2-3-5-18(17)14-20/h2-9,14-15H,10-13H2,1H3
InChIKeyOYADSNMPSAONQA-UHFFFAOYSA-N
XLogP3.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibenzofuran-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2591832
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)naphthalene-2-carboxamide
CID 7929134
[3-[(4-methylbenzoyl)amino]phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 1040430
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 42993326
4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3668064
naphthalen-2-yl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16552080
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 1127079
(2-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664
(1-methoxy-1-oxopropan-2-yl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568784
(6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634117
(3-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 27010764

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 2677401) is naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)Oc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is OYADSNMPSAONQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-16-6-7-19(15-21(16)29(25,26)23-10-12-27-13-11-23)22(24)28-20-9-8-17-4-2-3-5-18(17)14-20/h2-9,14-15H,10-13H2,1H3.
What are the key properties of naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 411.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2677401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).