(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate

C18H18BrNO4S — CID 1089400

IUPAC(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H18BrNO4S/c19-15-7-9-16(10-8-15)24-18(21)14-5-4-6-17(13-14)25(22,23)20-11-2-1-3-12-20/h4-10,13H,1-3,11-12H2
InChIKeySGTABIGXSDLLPY-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.84
Rot. Bonds4

About (4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate

(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 1089400) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is (4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
PubChem CID1089400
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Name(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H18BrNO4S/c19-15-7-9-16(10-8-15)24-18(21)14-5-4-6-17(13-14)25(22,23)20-11-2-1-3-12-20/h4-10,13H,1-3,11-12H2
InChIKeySGTABIGXSDLLPY-UHFFFAOYSA-N
XLogP3.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.84
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-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate
CID 2677398
(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 26188153
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936
(6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634117
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 8764211
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18275651
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate (CID 1089400) is (4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate is O=C(Oc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of (4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is SGTABIGXSDLLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c19-15-7-9-16(10-8-15)24-18(21)14-5-4-6-17(13-14)25(22,23)20-11-2-1-3-12-20/h4-10,13H,1-3,11-12H2.
What are the key properties of (4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate?
(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 424.32 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1089400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).