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

C21H33BrN4O9S2 — CID 90044563

IUPAC2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
SMILESCCS(=O)(=O)c1cc([N+](=O)[O-])c(C(=O)NCCCN2CCOCC2)cc1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C21H33BrN4O9S2/c1-3-37(32,33)20-16-18(26(28)29)17(21(27)23-6-4-7-24-9-12-34-13-10-24)15-19(20)25(8-5-22)11-14-35-36(2,30)31/h15-16H,3-14H2,1-2H3,(H,23,27)
InChIKeyAWGRZAGILICCRT-UHFFFAOYSA-N
MW629.55 g/mol
LogP1.02
Rot. Bonds15

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

2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate (PubChem CID 90044563) has the molecular formula C21H33BrN4O9S2 and a molecular weight of 629.55 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
PubChem CID90044563
Molecular FormulaC21H33BrN4O9S2
Molecular Weight629.55 g/mol
Exact Mass628.09
IUPAC Name2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
SMILESCCS(=O)(=O)c1cc([N+](=O)[O-])c(C(=O)NCCCN2CCOCC2)cc1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C21H33BrN4O9S2/c1-3-37(32,33)20-16-18(26(28)29)17(21(27)23-6-4-7-24-9-12-34-13-10-24)15-19(20)25(8-5-22)11-14-35-36(2,30)31/h15-16H,3-14H2,1-2H3,(H,23,27)
InChIKeyAWGRZAGILICCRT-UHFFFAOYSA-N
XLogP1.02
TPSA165.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.55
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90043910
2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 118461006
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid
CID 90044487
2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
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
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269
4-fluoro-N-(3-morpholin-4-ylpropyl)-2-nitrobenzamide
CID 21240823
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
CID 44596198
2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044182
2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate
CID 156676600
2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
CID 11181008

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate (CID 90044563) is 2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate is CCS(=O)(=O)c1cc([N+](=O)[O-])c(C(=O)NCCCN2CCOCC2)cc1N(CCBr)CCOS(C)(=O)=O.
What is the InChIKey of 2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate?
The InChIKey is AWGRZAGILICCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrN4O9S2/c1-3-37(32,33)20-16-18(26(28)29)17(21(27)23-6-4-7-24-9-12-34-13-10-24)15-19(20)25(8-5-22)11-14-35-36(2,30)31/h15-16H,3-14H2,1-2H3,(H,23,27).
What are the key properties of 2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate has a molecular weight of 629.55 g/mol, XLogP of 1.02, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 90044563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).