2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate

C17H26BrN4O12PS — CID 25056553

IUPAC2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCOP(=O)(O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H26BrN4O12PS/c1-2-3-10-36(31,32)34-9-7-20(6-4-18)16-14(17(23)19-5-8-33-35(28,29)30)11-13(21(24)25)12-15(16)22(26)27/h11-12H,2-10H2,1H3,(H,19,23)(H2,28,29,30)
InChIKeyYZELMQDLQCATML-UHFFFAOYSA-N
MW621.36 g/mol
LogP1.69
Rot. Bonds17

About 2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate

2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate (PubChem CID 25056553) has the molecular formula C17H26BrN4O12PS and a molecular weight of 621.36 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate
PubChem CID25056553
Molecular FormulaC17H26BrN4O12PS
Molecular Weight621.36 g/mol
Exact Mass620.02
IUPAC Name2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCOP(=O)(O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H26BrN4O12PS/c1-2-3-10-36(31,32)34-9-7-20(6-4-18)16-14(17(23)19-5-8-33-35(28,29)30)11-13(21(24)25)12-15(16)22(26)27/h11-12H,2-10H2,1H3,(H,19,23)(H2,28,29,30)
InChIKeyYZELMQDLQCATML-UHFFFAOYSA-N
XLogP1.69
TPSA228.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.36
LogP ≤ 51.69
H-Bond Donors ≤ 53
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-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
CID 158022133
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-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide
CID 11397874
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-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
CID 11181008
[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)-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
2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 122545097

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate (CID 25056553) is 2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate is CCCCS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCOP(=O)(O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate?
The InChIKey is YZELMQDLQCATML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN4O12PS/c1-2-3-10-36(31,32)34-9-7-20(6-4-18)16-14(17(23)19-5-8-33-35(28,29)30)11-13(21(24)25)12-15(16)22(26)27/h11-12H,2-10H2,1H3,(H,19,23)(H2,28,29,30).
What are the key properties of 2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate?
2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate has a molecular weight of 621.36 g/mol, XLogP of 1.69, 17 rotatable bonds, 3 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-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate is sourced from PubChem (CID 25056553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).