4-bromo-3-morpholin-4-ylsulfonylbenzoate

C11H11BrNO5S- — CID 3668553

IUPAC4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C([O-])c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C11H12BrNO5S/c12-9-2-1-8(11(14)15)7-10(9)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)/p-1
InChIKeyRMFTWSQXRNWNMA-UHFFFAOYSA-M
MW349.18 g/mol
LogP-0.17
Rot. Bonds3

About 4-bromo-3-morpholin-4-ylsulfonylbenzoate

4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 3668553) has the molecular formula C11H11BrNO5S- and a molecular weight of 349.18 g/mol. Its IUPAC name is 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID3668553
Molecular FormulaC11H11BrNO5S-
Molecular Weight349.18 g/mol
Exact Mass347.95
IUPAC Name4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C([O-])c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C11H12BrNO5S/c12-9-2-1-8(11(14)15)7-10(9)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)/p-1
InChIKeyRMFTWSQXRNWNMA-UHFFFAOYSA-M
XLogP-0.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-bromo-3-morpholin-4-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3668064
(4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 1079076
4-bromo-3-morpholin-4-ylsulfonyl-N-pyridin-4-ylbenzamide
CID 39954292
2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
CID 1378927
4-bromo-3-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 24637915
2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
CID 802146
(4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2706700
4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate
CID 2173877
3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 5128837
4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide
CID 55798882
4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 26696937
4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 16549315

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 3668553) is 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 4-bromo-3-morpholin-4-ylsulfonylbenzoate is O=C([O-])c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is RMFTWSQXRNWNMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12BrNO5S/c12-9-2-1-8(11(14)15)7-10(9)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)/p-1.
What are the key properties of 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 349.18 g/mol, XLogP of -0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3668553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).