3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid

C14H20BrN4O12PS — CID 87873788

IUPAC3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid
SMILESO=C(NCCOP(=O)(O)O)c1c([N+](=O)[O-])ccc(N(CCBr)CCCS(=O)(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN4O12PS/c15-4-7-17(6-1-9-33(28,29)30)11-3-2-10(18(21)22)12(13(11)19(23)24)14(20)16-5-8-31-32(25,26)27/h2-3H,1,4-9H2,(H,16,20)(H2,25,26,27)(H,28,29,30)
InChIKeyCRIZBGCSMRADPB-UHFFFAOYSA-N
MW579.28 g/mol
LogP0.82
Rot. Bonds14

About 3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid

3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid (PubChem CID 87873788) has the molecular formula C14H20BrN4O12PS and a molecular weight of 579.28 g/mol. Its IUPAC name is 3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid
PubChem CID87873788
Molecular FormulaC14H20BrN4O12PS
Molecular Weight579.28 g/mol
Exact Mass577.97
IUPAC Name3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid
SMILESO=C(NCCOP(=O)(O)O)c1c([N+](=O)[O-])ccc(N(CCBr)CCCS(=O)(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN4O12PS/c15-4-7-17(6-1-9-33(28,29)30)11-3-2-10(18(21)22)12(13(11)19(23)24)14(20)16-5-8-31-32(25,26)27/h2-3H,1,4-9H2,(H,16,20)(H2,25,26,27)(H,28,29,30)
InChIKeyCRIZBGCSMRADPB-UHFFFAOYSA-N
XLogP0.82
TPSA239.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.28
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[N-(2-iodoethyl)-2,4-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
CID 87543716
2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
CID 11181008
2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate
CID 25056553
methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate
CID 10832694
3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid
CID 170353092
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044563
4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid
CID 90044487
CID 87874380
CID 87874380
2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90043910
2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
CID 158022133
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid?
The IUPAC name of 3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid (CID 87873788) is 3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid?
The canonical SMILES for 3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid is O=C(NCCOP(=O)(O)O)c1c([N+](=O)[O-])ccc(N(CCBr)CCCS(=O)(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid?
The InChIKey is CRIZBGCSMRADPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN4O12PS/c15-4-7-17(6-1-9-33(28,29)30)11-3-2-10(18(21)22)12(13(11)19(23)24)14(20)16-5-8-31-32(25,26)27/h2-3H,1,4-9H2,(H,16,20)(H2,25,26,27)(H,28,29,30).
What are the key properties of 3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid?
3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid has a molecular weight of 579.28 g/mol, XLogP of 0.82, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid is sourced from PubChem (CID 87873788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).