2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate

C15H21BrN4O9S — CID 11179819

IUPAC2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCCO)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H21BrN4O9S/c1-30(27,28)29-8-6-18(5-3-16)14-12(15(22)17-4-2-7-21)9-11(19(23)24)10-13(14)20(25)26/h9-10,21H,2-8H2,1H3,(H,17,22)
InChIKeyCMYVWQREHJIDSS-UHFFFAOYSA-N
MW513.32 g/mol
LogP0.79
Rot. Bonds13

About 2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate (PubChem CID 11179819) has the molecular formula C15H21BrN4O9S and a molecular weight of 513.32 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
PubChem CID11179819
Molecular FormulaC15H21BrN4O9S
Molecular Weight513.32 g/mol
Exact Mass512.02
IUPAC Name2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCCO)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H21BrN4O9S/c1-30(27,28)29-8-6-18(5-3-16)14-12(15(22)17-4-2-7-21)9-11(19(23)24)10-13(14)20(25)26/h9-10,21H,2-8H2,1H3,(H,17,22)
InChIKeyCMYVWQREHJIDSS-UHFFFAOYSA-N
XLogP0.79
TPSA182.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.32
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 86610319
2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide
CID 11397874
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
CID 44596198
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)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate
CID 25056553
2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
CID 158022133
[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-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate
CID 158022128
2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 122545097
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 10454256

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate (CID 11179819) is 2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCCO)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate?
The InChIKey is CMYVWQREHJIDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O9S/c1-30(27,28)29-8-6-18(5-3-16)14-12(15(22)17-4-2-7-21)9-11(19(23)24)10-13(14)20(25)26/h9-10,21H,2-8H2,1H3,(H,17,22).
What are the key properties of 2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate has a molecular weight of 513.32 g/mol, XLogP of 0.79, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 11179819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).