(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

C18H18BrNO4S — CID 2715348

IUPAC(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H18BrNO4S/c19-16-8-6-14(7-9-16)13-24-18(21)15-4-3-5-17(12-15)25(22,23)20-10-1-2-11-20/h3-9,12H,1-2,10-11,13H2
InChIKeyWHLAAKRZQWDBAP-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.59
Rot. Bonds5

About (4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2715348) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is (4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2715348
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Name(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H18BrNO4S/c19-16-8-6-14(7-9-16)13-24-18(21)15-4-3-5-17(12-15)25(22,23)20-10-1-2-11-20/h3-9,12H,1-2,10-11,13H2
InChIKeyWHLAAKRZQWDBAP-UHFFFAOYSA-N
XLogP3.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 4593615
(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699907
(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 1089400
(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 2630800
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
(3-phenyl-1,2-oxazol-5-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 55476044
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 3881393
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4038938

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 2715348) is (4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is WHLAAKRZQWDBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c19-16-8-6-14(7-9-16)13-24-18(21)15-4-3-5-17(12-15)25(22,23)20-10-1-2-11-20/h3-9,12H,1-2,10-11,13H2.
What are the key properties of (4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 424.32 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2715348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).