[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid

C18H30N4O13S4 — CID 175071916

IUPAC[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(CS(=O)(=O)O)CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O
InChIInChI=1S/C18H30N4O13S4/c1-15-12-16(22(23)24)13-17(39(32,33)21-6-4-19(5-7-21)14-38(29,30)31)18(15)20(8-10-34-36(2,25)26)9-11-35-37(3,27)28/h12-13H,4-11,14H2,1-3H3,(H,29,30,31)
InChIKeyBCMGAIZDCAFEJI-UHFFFAOYSA-N
MW638.72 g/mol
LogP-1.19
Rot. Bonds14

About [4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid

[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid (PubChem CID 175071916) has the molecular formula C18H30N4O13S4 and a molecular weight of 638.72 g/mol. Its IUPAC name is [4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid
PubChem CID175071916
Molecular FormulaC18H30N4O13S4
Molecular Weight638.72 g/mol
Exact Mass638.07
IUPAC Name[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(CS(=O)(=O)O)CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O
InChIInChI=1S/C18H30N4O13S4/c1-15-12-16(22(23)24)13-17(39(32,33)21-6-4-19(5-7-21)14-38(29,30)31)18(15)20(8-10-34-36(2,25)26)9-11-35-37(3,27)28/h12-13H,4-11,14H2,1-3H3,(H,29,30,31)
InChIKeyBCMGAIZDCAFEJI-UHFFFAOYSA-N
XLogP-1.19
TPSA228.11 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}

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Related Compounds

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-[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
2-[N-(2-bromoethyl)-2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4,6-dinitroanilino]ethyl methanesulfonate
CID 139535393
2-[N-(2-methylsulfonyloxyethyl)-4-nitro-2-(piperazin-1-ylmethylsulfonyl)anilino]ethyl methanesulfonate
CID 139535344
N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline
CID 139535447
2-[2-methyl-6-[methyl(2-morpholin-4-ylethyl)sulfamoyl]-4-nitro-N-propylanilino]ethyl methanesulfonate
CID 159050791
N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline
CID 156676503
1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid
CID 175069889
N,N-bis(2-bromoethyl)-2-methyl-6-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitroaniline
CID 139535385

Frequently Asked Questions

What is the IUPAC name of [4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid?
The IUPAC name of [4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid (CID 175071916) is [4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid.
What is the SMILES notation for [4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid?
The canonical SMILES for [4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(CS(=O)(=O)O)CC2)c1N(CCOS(C)(=O)=O)CCOS(C)(=O)=O.
What is the InChIKey of [4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid?
The InChIKey is BCMGAIZDCAFEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O13S4/c1-15-12-16(22(23)24)13-17(39(32,33)21-6-4-19(5-7-21)14-38(29,30)31)18(15)20(8-10-34-36(2,25)26)9-11-35-37(3,27)28/h12-13H,4-11,14H2,1-3H3,(H,29,30,31).
What are the key properties of [4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid?
[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid has a molecular weight of 638.72 g/mol, XLogP of -1.19, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[bis(2-methylsulfonyloxyethyl)amino]-3-methyl-5-nitrophenyl]sulfonylpiperazin-1-yl]methanesulfonic acid is sourced from PubChem (CID 175071916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).