3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid

C15H25BrN4O7S2 — CID 170353092

IUPAC3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid
SMILESCN(C)CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(CCBr)CCCS(=O)(=O)O
InChIInChI=1S/C15H25BrN4O7S2/c1-18(2)10-7-17-29(26,27)15-12-13(20(21)22)4-5-14(15)19(9-6-16)8-3-11-28(23,24)25/h4-5,12,17H,3,6-11H2,1-2H3,(H,23,24,25)
InChIKeyWPZJXAYFCZZNFB-UHFFFAOYSA-N
MW517.42 g/mol
LogP0.91
Rot. Bonds13

About 3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid

3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid (PubChem CID 170353092) has the molecular formula C15H25BrN4O7S2 and a molecular weight of 517.42 g/mol. Its IUPAC name is 3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid
PubChem CID170353092
Molecular FormulaC15H25BrN4O7S2
Molecular Weight517.42 g/mol
Exact Mass516.03
IUPAC Name3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid
SMILESCN(C)CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(CCBr)CCCS(=O)(=O)O
InChIInChI=1S/C15H25BrN4O7S2/c1-18(2)10-7-17-29(26,27)15-12-13(20(21)22)4-5-14(15)19(9-6-16)8-3-11-28(23,24)25/h4-5,12,17H,3,6-11H2,1-2H3,(H,23,24,25)
InChIKeyWPZJXAYFCZZNFB-UHFFFAOYSA-N
XLogP0.91
TPSA150.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.42
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 170353097
2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide
CID 62157894
2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide
CID 23322298
2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 23322297
2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate
CID 157343738
N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 156676471
3-[2-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]propane-1-sulfonic acid;3-[2-(4-methylpiperazin-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]propane-1-sulfonic acid
CID 157251023
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
3-[N-(2-bromoethyl)-2,4-dinitro-3-(2-phosphonooxyethylcarbamoyl)anilino]propane-1-sulfonic acid
CID 87873788

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid?
The IUPAC name of 3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid (CID 170353092) is 3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid?
The canonical SMILES for 3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid is CN(C)CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(CCBr)CCCS(=O)(=O)O.
What is the InChIKey of 3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid?
The InChIKey is WPZJXAYFCZZNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN4O7S2/c1-18(2)10-7-17-29(26,27)15-12-13(20(21)22)4-5-14(15)19(9-6-16)8-3-11-28(23,24)25/h4-5,12,17H,3,6-11H2,1-2H3,(H,23,24,25).
What are the key properties of 3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid?
3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid has a molecular weight of 517.42 g/mol, XLogP of 0.91, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid is sourced from PubChem (CID 170353092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).