(4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate

C18H17BrClNO5S — CID 2495549

IUPAC(4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1ccc(Br)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17BrClNO5S/c19-15-4-1-13(2-5-15)12-26-18(22)14-3-6-16(20)17(11-14)27(23,24)21-7-9-25-10-8-21/h1-6,11H,7-10,12H2
InChIKeyVRYGRFZRVMFJEV-UHFFFAOYSA-N
MW474.76 g/mol
LogP3.48
Rot. Bonds5

About (4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate

(4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2495549) has the molecular formula C18H17BrClNO5S and a molecular weight of 474.76 g/mol. Its IUPAC name is (4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2495549
Molecular FormulaC18H17BrClNO5S
Molecular Weight474.76 g/mol
Exact Mass472.97
IUPAC Name(4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1ccc(Br)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17BrClNO5S/c19-15-4-1-13(2-5-15)12-26-18(22)14-3-6-16(20)17(11-14)27(23,24)21-7-9-25-10-8-21/h1-6,11H,7-10,12H2
InChIKeyVRYGRFZRVMFJEV-UHFFFAOYSA-N
XLogP3.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.76
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 1124157
(2-amino-2-oxoethyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 7667130
(4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2706700
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3979318
(4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2673251
(2-morpholin-4-yl-2-oxoethyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433649
(6-chloro-3-pyridinyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 31047981
[2-(benzylamino)-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 55313206
(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 3281327
[2-(2-methylpropylamino)-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 7667112
(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2715867

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate (CID 2495549) is (4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate is O=C(OCc1ccc(Br)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is VRYGRFZRVMFJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO5S/c19-15-4-1-13(2-5-15)12-26-18(22)14-3-6-16(20)17(11-14)27(23,24)21-7-9-25-10-8-21/h1-6,11H,7-10,12H2.
What are the key properties of (4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
(4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 474.76 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2495549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).