4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide

C18H18BrN3O6S — CID 55798882

IUPAC4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide
SMILESO=C(NCc1ccccc1[N+](=O)[O-])c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H18BrN3O6S/c19-15-6-5-13(11-17(15)29(26,27)21-7-9-28-10-8-21)18(23)20-12-14-3-1-2-4-16(14)22(24)25/h1-6,11H,7-10,12H2,(H,20,23)
InChIKeyYQCLWSSPUYINBQ-UHFFFAOYSA-N
MW484.33 g/mol
LogP2.31
Rot. Bonds6

About 4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide

4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide (PubChem CID 55798882) has the molecular formula C18H18BrN3O6S and a molecular weight of 484.33 g/mol. Its IUPAC name is 4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide
PubChem CID55798882
Molecular FormulaC18H18BrN3O6S
Molecular Weight484.33 g/mol
Exact Mass483.01
IUPAC Name4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide
SMILESO=C(NCc1ccccc1[N+](=O)[O-])c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H18BrN3O6S/c19-15-6-5-13(11-17(15)29(26,27)21-7-9-28-10-8-21)18(23)20-12-14-3-1-2-4-16(14)22(24)25/h1-6,11H,7-10,12H2,(H,20,23)
InChIKeyYQCLWSSPUYINBQ-UHFFFAOYSA-N
XLogP2.31
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(4-fluoro-3-nitrophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 26696937
4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3668553
2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
CID 1378927
4-amino-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrobenzamide
CID 78810384
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
(4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2706700
2-chloro-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyridine-4-carboxamide
CID 33308662
4-bromo-3-morpholin-4-ylsulfonyl-N-pyridin-4-ylbenzamide
CID 39954292
2-(dimethylamino)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-nitrobenzamide
CID 24584061
6-methyl-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 18149126
4-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
CID 55574889
2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide
CID 16960953

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide?
The IUPAC name of 4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide (CID 55798882) is 4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide.
What is the SMILES notation for 4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide?
The canonical SMILES for 4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide is O=C(NCc1ccccc1[N+](=O)[O-])c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide?
The InChIKey is YQCLWSSPUYINBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O6S/c19-15-6-5-13(11-17(15)29(26,27)21-7-9-28-10-8-21)18(23)20-12-14-3-1-2-4-16(14)22(24)25/h1-6,11H,7-10,12H2,(H,20,23).
What are the key properties of 4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide?
4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide has a molecular weight of 484.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 55798882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).