2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate

C14H21BrN4O7S — CID 44596198

IUPAC2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCO)cc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21BrN4O7S/c1-27(24,25)26-7-5-18(4-2-15)13-11(14(21)17-3-6-20)8-10(16)9-12(13)19(22)23/h8-9,20H,2-7,16H2,1H3,(H,17,21)
InChIKeyYQQYPWGYGLCPBO-UHFFFAOYSA-N
MW469.31 g/mol
LogP0.08
Rot. Bonds11

About 2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate

2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate (PubChem CID 44596198) has the molecular formula C14H21BrN4O7S and a molecular weight of 469.31 g/mol. Its IUPAC name is 2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
PubChem CID44596198
Molecular FormulaC14H21BrN4O7S
Molecular Weight469.31 g/mol
Exact Mass468.03
IUPAC Name2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCO)cc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21BrN4O7S/c1-27(24,25)26-7-5-18(4-2-15)13-11(14(21)17-3-6-20)8-10(16)9-12(13)19(22)23/h8-9,20H,2-7,16H2,1H3,(H,17,21)
InChIKeyYQQYPWGYGLCPBO-UHFFFAOYSA-N
XLogP0.08
TPSA165.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.31
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 86610319
2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate
CID 162657725
2-[N-(2-bromoethyl)-2,4-dinitro-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]anilino]ethyl methanesulfonate
CID 59325918
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
CID 11181008
2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate
CID 158022128
2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate
CID 25056553
2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide
CID 11397874
[3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate
CID 59325913
2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
CID 158022133
4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid
CID 90044487

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate (CID 44596198) is 2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCO)cc(N)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate?
The InChIKey is YQQYPWGYGLCPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O7S/c1-27(24,25)26-7-5-18(4-2-15)13-11(14(21)17-3-6-20)8-10(16)9-12(13)19(22)23/h8-9,20H,2-7,16H2,1H3,(H,17,21).
What are the key properties of 2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate?
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate has a molecular weight of 469.31 g/mol, XLogP of 0.08, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 44596198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).