2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate

C15H21BrN3O12PS — CID 158022133

IUPAC2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1c(C(=O)CCCOP(=O)(O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H21BrN3O12PS/c1-33(28,29)31-8-6-17(5-4-16)15-12(14(20)3-2-7-30-32(25,26)27)9-11(18(21)22)10-13(15)19(23)24/h9-10H,2-8H2,1H3,(H2,25,26,27)
InChIKeyOLCUBPYJXXSUQJ-UHFFFAOYSA-N
MW578.29 g/mol
LogP1.75
Rot. Bonds15

About 2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate (PubChem CID 158022133) has the molecular formula C15H21BrN3O12PS and a molecular weight of 578.29 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
PubChem CID158022133
Molecular FormulaC15H21BrN3O12PS
Molecular Weight578.29 g/mol
Exact Mass576.98
IUPAC Name2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1c(C(=O)CCCOP(=O)(O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H21BrN3O12PS/c1-33(28,29)31-8-6-17(5-4-16)15-12(14(20)3-2-7-30-32(25,26)27)9-11(18(21)22)10-13(15)19(23)24/h9-10H,2-8H2,1H3,(H2,25,26,27)
InChIKeyOLCUBPYJXXSUQJ-UHFFFAOYSA-N
XLogP1.75
TPSA216.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.29
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
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-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 86610319
2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
CID 11181008
2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 122545097
2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 10454256
10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide
CID 58492718
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-[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-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 150116976

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate (CID 158022133) is 2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCBr)c1c(C(=O)CCCOP(=O)(O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate?
The InChIKey is OLCUBPYJXXSUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN3O12PS/c1-33(28,29)31-8-6-17(5-4-16)15-12(14(20)3-2-7-30-32(25,26)27)9-11(18(21)22)10-13(15)19(23)24/h9-10H,2-8H2,1H3,(H2,25,26,27).
What are the key properties of 2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate has a molecular weight of 578.29 g/mol, XLogP of 1.75, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate is sourced from PubChem (CID 158022133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).