2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate

C15H22BrN5O9S2 — CID 150116976

IUPAC2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C15H22BrN5O9S2/c1-31(26,27)30-9-8-18(5-2-16)15-13(21(24)25)10-12(20(22)23)11-14(15)32(28,29)19-6-3-17-4-7-19/h10-11,17H,2-9H2,1H3
InChIKeyDYLHBOMAEKUCFK-UHFFFAOYSA-N
MW560.41 g/mol
LogP0.27
Rot. Bonds11

About 2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate (PubChem CID 150116976) has the molecular formula C15H22BrN5O9S2 and a molecular weight of 560.41 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
PubChem CID150116976
Molecular FormulaC15H22BrN5O9S2
Molecular Weight560.41 g/mol
Exact Mass559.00
IUPAC Name2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C15H22BrN5O9S2/c1-31(26,27)30-9-8-18(5-2-16)15-13(21(24)25)10-12(20(22)23)11-14(15)32(28,29)19-6-3-17-4-7-19/h10-11,17H,2-9H2,1H3
InChIKeyDYLHBOMAEKUCFK-UHFFFAOYSA-N
XLogP0.27
TPSA182.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.41
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate
CID 139535393
2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 139535304
N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline
CID 139535447
2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139540770
2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676609
2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 156676533
2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139535291
[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid
CID 175071916
N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline
CID 139535385
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
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-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate (CID 150116976) is 2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCBr)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1S(=O)(=O)N1CCNCC1.
What is the InChIKey of 2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate?
The InChIKey is DYLHBOMAEKUCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN5O9S2/c1-31(26,27)30-9-8-18(5-2-16)15-13(21(24)25)10-12(20(22)23)11-14(15)32(28,29)19-6-3-17-4-7-19/h10-11,17H,2-9H2,1H3.
What are the key properties of 2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-2,4-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate has a molecular weight of 560.41 g/mol, XLogP of 0.27, 11 rotatable bonds, 1 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-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate is sourced from PubChem (CID 150116976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).