2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate

C12H14BrN3O5S — CID 141410795

IUPAC2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H14BrN3O5S/c1-22(19,20)21-7-6-15(5-4-13)12-3-2-11(16(17)18)8-10(12)9-14/h2-3,8H,4-7H2,1H3
InChIKeyXGRGWHUEKKWRCB-UHFFFAOYSA-N
MW392.23 g/mol
LogP1.64
Rot. Bonds8

About 2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate (PubChem CID 141410795) has the molecular formula C12H14BrN3O5S and a molecular weight of 392.23 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
PubChem CID141410795
Molecular FormulaC12H14BrN3O5S
Molecular Weight392.23 g/mol
Exact Mass390.98
IUPAC Name2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H14BrN3O5S/c1-22(19,20)21-7-6-15(5-4-13)12-3-2-11(16(17)18)8-10(12)9-14/h2-3,8H,4-7H2,1H3
InChIKeyXGRGWHUEKKWRCB-UHFFFAOYSA-N
XLogP1.64
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

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
3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid
CID 90043753
2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676447
4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid
CID 90044487
2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 118461006
2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate
CID 156676596
2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 122545097
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile
CID 82948697
2-[2-[bis(2-bromoethyl)amino]-3,5-dinitrobenzoyl]-3,4-dihydro-1H-isoquinoline-5-carbonitrile;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-(4-methylpiperazin-1-yl)methanone;[2-[bis(2-bromoethyl)amino]-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone;2-[N-(2-bromoethyl)-2-(4-methylpiperazine-1-carbonyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 157098789
2-[N-(2-methylsulfonyloxyethyl)-4-nitro-2-(piperazin-1-ylmethylsulfonyl)anilino]ethyl methanesulfonate
CID 139535344
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

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate (CID 141410795) is 2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCBr)c1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate?
The InChIKey is XGRGWHUEKKWRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O5S/c1-22(19,20)21-7-6-15(5-4-13)12-3-2-11(16(17)18)8-10(12)9-14/h2-3,8H,4-7H2,1H3.
What are the key properties of 2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate has a molecular weight of 392.23 g/mol, XLogP of 1.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 141410795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).