1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid

C19H32N4O13S4 — CID 175069889

IUPAC1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid
SMILESCCC(N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)CC1)S(=O)(=O)O
InChIInChI=1S/C19H32N4O13S4/c1-4-19(40(32,33)34)21-7-9-22(10-8-21)39(30,31)18-15-16(23(24)25)5-6-17(18)20(11-13-35-37(2,26)27)12-14-36-38(3,28)29/h5-6,15,19H,4,7-14H2,1-3H3,(H,32,33,34)
InChIKeyZPDKPQPBOUFCQM-UHFFFAOYSA-N
MW652.75 g/mol
LogP-0.72
Rot. Bonds15

About 1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid

1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid (PubChem CID 175069889) has the molecular formula C19H32N4O13S4 and a molecular weight of 652.75 g/mol. Its IUPAC name is 1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid
PubChem CID175069889
Molecular FormulaC19H32N4O13S4
Molecular Weight652.75 g/mol
Exact Mass652.08
IUPAC Name1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid
SMILESCCC(N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)CC1)S(=O)(=O)O
InChIInChI=1S/C19H32N4O13S4/c1-4-19(40(32,33)34)21-7-9-22(10-8-21)39(30,31)18-15-16(23(24)25)5-6-17(18)20(11-13-35-37(2,26)27)12-14-36-38(3,28)29/h5-6,15,19H,4,7-14H2,1-3H3,(H,32,33,34)
InChIKeyZPDKPQPBOUFCQM-UHFFFAOYSA-N
XLogP-0.72
TPSA228.11 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 5-0.72
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-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139535291
2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 139535304
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
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-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
3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 170353097
2-[N-(2-bromoethyl)-2-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139540770
N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 156676471
2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676609
2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 141410795

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid (CID 175069889) is 1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid is CCC(N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)CC1)S(=O)(=O)O.
What is the InChIKey of 1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid?
The InChIKey is ZPDKPQPBOUFCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O13S4/c1-4-19(40(32,33)34)21-7-9-22(10-8-21)39(30,31)18-15-16(23(24)25)5-6-17(18)20(11-13-35-37(2,26)27)12-14-36-38(3,28)29/h5-6,15,19H,4,7-14H2,1-3H3,(H,32,33,34).
What are the key properties of 1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid?
1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid has a molecular weight of 652.75 g/mol, XLogP of -0.72, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[bis(2-methylsulfonyloxyethyl)amino]-5-nitrophenyl]sulfonylpiperazin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 175069889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).