N-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide

C18H19BrN2O4S — CID 1076739

IUPACN-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCc1ccccc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H19BrN2O4S/c19-16-7-6-15(18(22)20-13-14-4-2-1-3-5-14)12-17(16)26(23,24)21-8-10-25-11-9-21/h1-7,12H,8-11,13H2,(H,20,22)
InChIKeyDEVYAXBKQQLYGQ-UHFFFAOYSA-N
MW439.33 g/mol
LogP2.40
Rot. Bonds5

About N-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide

N-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 1076739) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is N-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide
PubChem CID1076739
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC NameN-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCc1ccccc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H19BrN2O4S/c19-16-7-6-15(18(22)20-13-14-4-2-1-3-5-14)12-17(16)26(23,24)21-8-10-25-11-9-21/h1-7,12H,8-11,13H2,(H,20,22)
InChIKeyDEVYAXBKQQLYGQ-UHFFFAOYSA-N
XLogP2.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide (CID 1076739) is N-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide is O=C(NCc1ccccc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is DEVYAXBKQQLYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c19-16-7-6-15(18(22)20-13-14-4-2-1-3-5-14)12-17(16)26(23,24)21-8-10-25-11-9-21/h1-7,12H,8-11,13H2,(H,20,22).
What are the key properties of N-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide?
N-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 439.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 1076739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).