2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate

C15H23BrN5O12PS — CID 11181008

IUPAC2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1c([N+](=O)[O-])cc(N)c(C(=O)NCCCOP(=O)(O)O)c1[N+](=O)[O-]
InChIInChI=1S/C15H23BrN5O12PS/c1-35(30,31)33-8-6-19(5-3-16)13-11(20(23)24)9-10(17)12(14(13)21(25)26)15(22)18-4-2-7-32-34(27,28)29/h9H,2-8,17H2,1H3,(H,18,22)(H2,27,28,29)
InChIKeyJSROOOBZVNGGQF-UHFFFAOYSA-N
MW608.32 g/mol
LogP0.49
Rot. Bonds15

About 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate

2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate (PubChem CID 11181008) has the molecular formula C15H23BrN5O12PS and a molecular weight of 608.32 g/mol. Its IUPAC name is 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
PubChem CID11181008
Molecular FormulaC15H23BrN5O12PS
Molecular Weight608.32 g/mol
Exact Mass607.00
IUPAC Name2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1c([N+](=O)[O-])cc(N)c(C(=O)NCCCOP(=O)(O)O)c1[N+](=O)[O-]
InChIInChI=1S/C15H23BrN5O12PS/c1-35(30,31)33-8-6-19(5-3-16)13-11(20(23)24)9-10(17)12(14(13)21(25)26)15(22)18-4-2-7-32-34(27,28)29/h9H,2-8,17H2,1H3,(H,18,22)(H2,27,28,29)
InChIKeyJSROOOBZVNGGQF-UHFFFAOYSA-N
XLogP0.49
TPSA254.77 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.32
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
CID 87543716
2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
CID 158022133
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
CID 44596198
2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
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-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid
CID 87873788
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-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044563
2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate
CID 158022128

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate?
The IUPAC name of 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate (CID 11181008) is 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate?
The canonical SMILES for 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCBr)c1c([N+](=O)[O-])cc(N)c(C(=O)NCCCOP(=O)(O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate?
The InChIKey is JSROOOBZVNGGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN5O12PS/c1-35(30,31)33-8-6-19(5-3-16)13-11(20(23)24)9-10(17)12(14(13)21(25)26)15(22)18-4-2-7-32-34(27,28)29/h9H,2-8,17H2,1H3,(H,18,22)(H2,27,28,29).
What are the key properties of 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate?
2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate has a molecular weight of 608.32 g/mol, XLogP of 0.49, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate is sourced from PubChem (CID 11181008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).