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

C34H57N8O20S6+ — CID 157251023

IUPAC3-[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
SMILESCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCCS(=O)(=O)O)CCOS(C)(=O)=O)CC1.C[NH+]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCCS(=O)(=O)O)CCOS(C)(=O)=O)CC1
InChIInChI=1S/2C17H28N4O10S3/c2*1-18-7-9-20(10-8-18)34(29,30)17-14-15(21(22)23)4-5-16(17)19(6-3-13-33(26,27)28)11-12-31-32(2,24)25/h2*4-5,14H,3,6-13H2,1-2H3,(H,26,27,28)/p+1
InChIKeyAWIPYKLOFATFPF-UHFFFAOYSA-O
MW1090.27 g/mol
LogP-2.23
Rot. Bonds24

About 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

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 (PubChem CID 157251023) has the molecular formula C34H57N8O20S6+ and a molecular weight of 1090.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID157251023
Molecular FormulaC34H57N8O20S6+
Molecular Weight1090.27 g/mol
Exact Mass1089.20
IUPAC Name3-[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
SMILESCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCCS(=O)(=O)O)CCOS(C)(=O)=O)CC1.C[NH+]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCCS(=O)(=O)O)CCOS(C)(=O)=O)CC1
InChIInChI=1S/2C17H28N4O10S3/c2*1-18-7-9-20(10-8-18)34(29,30)17-14-15(21(22)23)4-5-16(17)19(6-3-13-33(26,27)28)11-12-31-32(2,24)25/h2*4-5,14H,3,6-13H2,1-2H3,(H,26,27,28)/p+1
InChIKeyAWIPYKLOFATFPF-UHFFFAOYSA-O
XLogP-2.23
TPSA370.68 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.27
LogP ≤ 5-2.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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 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 with MolForge

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Related Compounds

2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139535291
3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 170353097
1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid
CID 175069889
2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 139535304
2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676447
2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate
CID 158338677
2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139540770
2-[N-(2-methylsulfonyloxyethyl)-4-nitro-2-(piperazin-1-ylmethylsulfonyl)anilino]ethyl methanesulfonate
CID 139535344
[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid
CID 175071916
2-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[3-(dimethylamino)propylsulfonyl]-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(1-methylazocan-5-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3-morpholin-4-ylpropylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-morpholin-4-ylsulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 159224455
2-[N-(2-bromoethyl)-2-(3,4-dihydro-1H-2,6-naphthyridin-2-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-(7,8-dihydro-5H-1,6-naphthyridin-6-ylsulfonyl)-4-nitroanilino]ethyl methanesulfonate;2-[N-(2-bromoethyl)-2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-4-nitroanilino]ethyl methanesulfonate
CID 157211566
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCCS(=O)(=O)O)CCOS(C)(=O)=O)CC1.C[NH+]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCCS(=O)(=O)O)CCOS(C)(=O)=O)CC1.
What is the InChIKey of 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?
The InChIKey is AWIPYKLOFATFPF-UHFFFAOYSA-O. The full InChI is InChI=1S/2C17H28N4O10S3/c2*1-18-7-9-20(10-8-18)34(29,30)17-14-15(21(22)23)4-5-16(17)19(6-3-13-33(26,27)28)11-12-31-32(2,24)25/h2*4-5,14H,3,6-13H2,1-2H3,(H,26,27,28)/p+1.
What are the key properties of 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?
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 has a molecular weight of 1090.27 g/mol, XLogP of -2.23, 24 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157251023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).