(6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate

C21H18BrNO5S — CID 2634117

IUPAC(6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1ccc2cc(Br)ccc2c1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H18BrNO5S/c22-18-6-4-16-13-19(7-5-15(16)12-18)28-21(24)17-2-1-3-20(14-17)29(25,26)23-8-10-27-11-9-23/h1-7,12-14H,8-11H2
InChIKeyAWSULMCHRGHFJO-UHFFFAOYSA-N
MW476.35 g/mol
LogP3.84
Rot. Bonds4

About (6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate

(6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2634117) has the molecular formula C21H18BrNO5S and a molecular weight of 476.35 g/mol. Its IUPAC name is (6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate
PubChem CID2634117
Molecular FormulaC21H18BrNO5S
Molecular Weight476.35 g/mol
Exact Mass475.01
IUPAC Name(6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1ccc2cc(Br)ccc2c1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H18BrNO5S/c22-18-6-4-16-13-19(7-5-15(16)12-18)28-21(24)17-2-1-3-20(14-17)29(25,26)23-8-10-27-11-9-23/h1-7,12-14H,8-11H2
InChIKeyAWSULMCHRGHFJO-UHFFFAOYSA-N
XLogP3.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 53.84
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

phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 1089400
naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate
CID 2677398
(4-phenylmethoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634080
(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2679308
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
[3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate
CID 1381654
(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 1124157
naphthalen-2-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2677401
2-(4-methoxyphenyl)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2662298
(6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3909917

Frequently Asked Questions

What is the IUPAC name of (6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate (CID 2634117) is (6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate is O=C(Oc1ccc2cc(Br)ccc2c1)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is AWSULMCHRGHFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO5S/c22-18-6-4-16-13-19(7-5-15(16)12-18)28-21(24)17-2-1-3-20(14-17)29(25,26)23-8-10-27-11-9-23/h1-7,12-14H,8-11H2.
What are the key properties of (6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate?
(6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 476.35 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2634117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).