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

C33H53Br2N7O15S4 — CID 157343738

IUPAC2-[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
SMILESCN(C)CCS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(CCBr)CCOS(C)(=O)=O.CN(CCN1CCOCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C18H29BrN4O8S2.C15H24BrN3O7S2/c1-20(7-8-21-9-12-30-13-10-21)33(28,29)18-15-16(23(24)25)3-4-17(18)22(6-5-19)11-14-31-32(2,26)27;1-17(2)9-11-28(24,25)15-12-13(19(20)21)4-5-14(15)18(7-6-16)8-10-26-27(3,22)23/h3-4,15H,5-14H2,1-2H3;4-5,12H,6-11H2,1-3H3
InChIKeyBGRZKQIJDUEOSU-UHFFFAOYSA-N
MW1075.90 g/mol
LogP1.83
Rot. Bonds25

About 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

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 (PubChem CID 157343738) has the molecular formula C33H53Br2N7O15S4 and a molecular weight of 1075.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157343738
Molecular FormulaC33H53Br2N7O15S4
Molecular Weight1075.90 g/mol
Exact Mass1073.08
IUPAC Name2-[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
SMILESCN(C)CCS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(CCBr)CCOS(C)(=O)=O.CN(CCN1CCOCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N(CCBr)CCOS(C)(=O)=O
InChIInChI=1S/C18H29BrN4O8S2.C15H24BrN3O7S2/c1-20(7-8-21-9-12-30-13-10-21)33(28,29)18-15-16(23(24)25)3-4-17(18)22(6-5-19)11-14-31-32(2,26)27;1-17(2)9-11-28(24,25)15-12-13(19(20)21)4-5-14(15)18(7-6-16)8-10-26-27(3,22)23/h3-4,15H,5-14H2,1-2H3;4-5,12H,6-11H2,1-3H3
InChIKeyBGRZKQIJDUEOSU-UHFFFAOYSA-N
XLogP1.83
TPSA266.73 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.90
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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'}

Analyze 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 with MolForge

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Related Compounds

2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 159224455
2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate
CID 156676600
2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate
CID 159050791
2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139535291
2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 139535304
2-[N-(2-methylsulfonyloxyethyl)-4-nitro-2-(piperazin-1-ylmethylsulfonyl)anilino]ethyl methanesulfonate
CID 139535344
2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676447
2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate
CID 156676596
2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044563
2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 141410795
2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90043910
3-[2-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]propane-1-sulfonic acid;3-[2-(4-methylpiperazin-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]propane-1-sulfonic acid
CID 157251023

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(CCBr)CCOS(C)(=O)=O.CN(CCN1CCOCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N(CCBr)CCOS(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is BGRZKQIJDUEOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O8S2.C15H24BrN3O7S2/c1-20(7-8-21-9-12-30-13-10-21)33(28,29)18-15-16(23(24)25)3-4-17(18)22(6-5-19)11-14-31-32(2,26)27;1-17(2)9-11-28(24,25)15-12-13(19(20)21)4-5-14(15)18(7-6-16)8-10-26-27(3,22)23/h3-4,15H,5-14H2,1-2H3;4-5,12H,6-11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1075.90 g/mol, XLogP of 1.83, 25 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157343738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).