2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate

C20H28BrN5O7S — CID 90043910

IUPAC2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1cc(C(=O)NCCCN2CCOCC2)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C20H28BrN5O7S/c1-34(30,31)33-12-9-25(6-3-21)18-14-17(19(26(28)29)13-16(18)15-22)20(27)23-4-2-5-24-7-10-32-11-8-24/h13-14H,2-12H2,1H3,(H,23,27)
InChIKeyVBONGLJGFHIHHR-UHFFFAOYSA-N
MW562.44 g/mol
LogP1.10
Rot. Bonds13

About 2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate (PubChem CID 90043910) has the molecular formula C20H28BrN5O7S and a molecular weight of 562.44 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
PubChem CID90043910
Molecular FormulaC20H28BrN5O7S
Molecular Weight562.44 g/mol
Exact Mass561.09
IUPAC Name2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1cc(C(=O)NCCCN2CCOCC2)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C20H28BrN5O7S/c1-34(30,31)33-12-9-25(6-3-21)18-14-17(19(26(28)29)13-16(18)15-22)20(27)23-4-2-5-24-7-10-32-11-8-24/h13-14H,2-12H2,1H3,(H,23,27)
InChIKeyVBONGLJGFHIHHR-UHFFFAOYSA-N
XLogP1.10
TPSA155.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.44
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 118461006
2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044563
4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid
CID 90044487
3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid
CID 90043753
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269
2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 141410795
4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
CID 21240823
2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate
CID 157343738
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
CID 44596198
2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate
CID 156676600

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate (CID 90043910) is 2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCBr)c1cc(C(=O)NCCCN2CCOCC2)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate?
The InChIKey is VBONGLJGFHIHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN5O7S/c1-34(30,31)33-12-9-25(6-3-21)18-14-17(19(26(28)29)13-16(18)15-22)20(27)23-4-2-5-24-7-10-32-11-8-24/h13-14H,2-12H2,1H3,(H,23,27).
What are the key properties of 2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate has a molecular weight of 562.44 g/mol, XLogP of 1.10, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 90043910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).