2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate

C15H23BrN4O7S2 — CID 139535304

IUPAC2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C15H23BrN4O7S2/c1-28(23,24)27-11-10-18(7-4-16)14-3-2-13(20(21)22)12-15(14)29(25,26)19-8-5-17-6-9-19/h2-3,12,17H,4-11H2,1H3
InChIKeyULUZUUMZWVMIBN-UHFFFAOYSA-N
MW515.41 g/mol
LogP0.37
Rot. Bonds10

About 2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate (PubChem CID 139535304) has the molecular formula C15H23BrN4O7S2 and a molecular weight of 515.41 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
PubChem CID139535304
Molecular FormulaC15H23BrN4O7S2
Molecular Weight515.41 g/mol
Exact Mass514.02
IUPAC Name2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C15H23BrN4O7S2/c1-28(23,24)27-11-10-18(7-4-16)14-3-2-13(20(21)22)12-15(14)29(25,26)19-8-5-17-6-9-19/h2-3,12,17H,4-11H2,1H3
InChIKeyULUZUUMZWVMIBN-UHFFFAOYSA-N
XLogP0.37
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139535291
2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 150116976
2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676447
2-[N-(2-methylsulfonyloxyethyl)-4-nitro-2-(piperazin-1-ylmethylsulfonyl)anilino]ethyl methanesulfonate
CID 139535344
1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid
CID 175069889
2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139540770
2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 141410795
N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline
CID 139535447
2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676609
2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate
CID 158338677
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

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate (CID 139535304) is 2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCBr)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCNCC1.
What is the InChIKey of 2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate?
The InChIKey is ULUZUUMZWVMIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O7S2/c1-28(23,24)27-11-10-18(7-4-16)14-3-2-13(20(21)22)12-15(14)29(25,26)19-8-5-17-6-9-19/h2-3,12,17H,4-11H2,1H3.
What are the key properties of 2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate has a molecular weight of 515.41 g/mol, XLogP of 0.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate is sourced from PubChem (CID 139535304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).