2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate)

C93H162N20O65S20 — CID 162223745

IUPAC2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate)
SMILESC#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH2+]CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH+](C)CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O.Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH+](C)CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O.Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH2+]CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O.Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH2+]CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O
InChIInChI=1S/2C18H30N4O10S3.C18H26N4O10S3.2C17H28N4O10S3.5CH4O3S/c2*1-15-13-16(22(23)24)14-17(35(29,30)21-7-5-19(2)6-8-21)18(15)20(9-11-31-33(3,25)26)10-12-32-34(4,27)28;1-4-15-13-16(22(23)24)14-17(35(29,30)21-7-5-19-6-8-21)18(15)20(9-11-31-33(2,25)26)10-12-32-34(3,27)28;2*1-14-12-15(21(22)23)13-16(34(28,29)20-6-4-18-5-7-20)17(14)19(8-10-30-32(2,24)25)9-11-31-33(3,26)27;5*1-5(2,3)4/h2*13-14H,5-12H2,1-4H3;1,13-14,19H,5-12H2,2-3H3;2*12-13,18H,4-11H2,1-3H3;5*1H3,(H,2,3,4)
InChIKeyWFPYDMLQNWLNGX-UHFFFAOYSA-N
MW3241.73 g/mol
LogP-13.47
Rot. Bonds60

About 2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate)

2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate) (PubChem CID 162223745) has the molecular formula C93H162N20O65S20 and a molecular weight of 3241.73 g/mol. Its IUPAC name is 2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate).

Molecular Properties

Compound Name2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate)
PubChem CID162223745
Molecular FormulaC93H162N20O65S20
Molecular Weight3241.73 g/mol
Exact Mass3238.44
IUPAC Name2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate)
SMILESC#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH2+]CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH+](C)CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O.Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH+](C)CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O.Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH2+]CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O.Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH2+]CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O
InChIInChI=1S/2C18H30N4O10S3.C18H26N4O10S3.2C17H28N4O10S3.5CH4O3S/c2*1-15-13-16(22(23)24)14-17(35(29,30)21-7-5-19(2)6-8-21)18(15)20(9-11-31-33(3,25)26)10-12-32-34(4,27)28;1-4-15-13-16(22(23)24)14-17(35(29,30)21-7-5-19-6-8-21)18(15)20(9-11-31-33(2,25)26)10-12-32-34(3,27)28;2*1-14-12-15(21(22)23)13-16(34(28,29)20-6-4-18-5-7-20)17(14)19(8-10-30-32(2,24)25)9-11-31-33(3,26)27;5*1-5(2,3)4/h2*13-14H,5-12H2,1-4H3;1,13-14,19H,5-12H2,2-3H3;2*12-13,18H,4-11H2,1-3H3;5*1H3,(H,2,3,4)
InChIKeyWFPYDMLQNWLNGX-UHFFFAOYSA-N
XLogP-13.47
TPSA1197.21 Ų
H-Bond Donors5
H-Bond Acceptors70
Rotatable Bonds60
Heavy Atoms198
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003241.73
LogP ≤ 5-13.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1070

Computed Properties (RDKit)

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

Analyze 2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate) with MolForge

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Related Compounds

[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid
CID 175071916
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-dinitro-6-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 150116976
2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfonyl]-6-ethynyl-4-nitroanilino]ethyl methanesulfonate
CID 156676596
N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline
CID 156676449
2-[N-(2-bromoethyl)-2-ethynyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitroanilino]ethyl methanesulfonate
CID 156676600
2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate
CID 139535393
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
N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline
CID 139535447
2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 139535304

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate)?
The IUPAC name of 2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate) (CID 162223745) is 2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate).
What is the SMILES notation for 2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate)?
The canonical SMILES for 2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate) is C#Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH2+]CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH+](C)CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O.Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH+](C)CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O.Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH2+]CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O.Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH2+]CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O.
What is the InChIKey of 2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate)?
The InChIKey is WFPYDMLQNWLNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H30N4O10S3.C18H26N4O10S3.2C17H28N4O10S3.5CH4O3S/c2*1-15-13-16(22(23)24)14-17(35(29,30)21-7-5-19(2)6-8-21)18(15)20(9-11-31-33(3,25)26)10-12-32-34(4,27)28;1-4-15-13-16(22(23)24)14-17(35(29,30)21-7-5-19-6-8-21)18(15)20(9-11-31-33(2,25)26)10-12-32-34(3,27)28;2*1-14-12-15(21(22)23)13-16(34(28,29)20-6-4-18-5-7-20)17(14)19(8-10-30-32(2,24)25)9-11-31-33(3,26)27;5*1-5(2,3)4/h2*13-14H,5-12H2,1-4H3;1,13-14,19H,5-12H2,2-3H3;2*12-13,18H,4-11H2,1-3H3;5*1H3,(H,2,3,4).
What are the key properties of 2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate)?
2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate) has a molecular weight of 3241.73 g/mol, XLogP of -13.47, 60 rotatable bonds, 5 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethynyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate;methanesulfonate;bis(2-[2-methyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate);bis(2-[2-methyl-N-(2-methylsulfonyloxyethyl)-4-nitro-6-piperazin-4-ium-1-ylsulfonylanilino]ethyl methanesulfonate) is sourced from PubChem (CID 162223745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).