[3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate

C12H22N2O8S2 — CID 17458

💊View drug profile → piposulfan
IUPAC[3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate
SMILESCS(=O)(=O)OCCC(=O)N1CCN(C(=O)CCOS(C)(=O)=O)CC1
InChIInChI=1S/C12H22N2O8S2/c1-23(17,18)21-9-3-11(15)13-5-7-14(8-6-13)12(16)4-10-22-24(2,19)20/h3-10H2,1-2H3
InChIKeyNUKCGLDCWQXYOQ-UHFFFAOYSA-N
MW386.45 g/mol
LogP-1.61
Rot. Bonds8

About [3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate

[3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate (PubChem CID 17458) has the molecular formula C12H22N2O8S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is [3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate.

Molecular Properties

Compound Name[3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate
PubChem CID17458
Molecular FormulaC12H22N2O8S2
Molecular Weight386.45 g/mol
Exact Mass386.08
IUPAC Name[3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate
SMILESCS(=O)(=O)OCCC(=O)N1CCN(C(=O)CCOS(C)(=O)=O)CC1
InChIInChI=1S/C12H22N2O8S2/c1-23(17,18)21-9-3-11(15)13-5-7-14(8-6-13)12(16)4-10-22-24(2,19)20/h3-10H2,1-2H3
InChIKeyNUKCGLDCWQXYOQ-UHFFFAOYSA-N
XLogP-1.61
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Ethane-1,2-diyl)bis[(methylazanediyl)-3-oxopropane-3,1-diyl] dimethanesulfonate
CID 328851
[3-[4-[3-(Fluoromethylsulfonyloxy)propanoyl]piperazin-1-yl]-3-oxopropyl] fluoromethanesulfonate
CID 383018
[3-[(2S,5R)-2,5-dimethyl-4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxo-propyl] methanesulfonate
CID 247151
[3-[4-(2,2-Dimethyl-3-methylsulfonyloxypropanoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl] methanesulfonate
CID 247154
[2-Methyl-3-[4-(2-methyl-3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate
CID 245670
[3-[4-[3-(Chloromethylsulfonyloxy)propanoyl]piperazin-1-yl]-3-oxopropyl] chloromethanesulfonate
CID 88848398
[3-[4-(3-Methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate;3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate
CID 89510558
Aziridine;[3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate
CID 124107941
Methanesulfonyl chloride;1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 160065394
3-[(2R)-2,4-dimethyl-3-oxopiperazin-1-yl]propyl methanesulfonate
CID 163510902
Hydron;[3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate;chloride
CID 174812250
Piperazine, 2,5-dimethyl-1,4-bis[3-[(methylsulfonyl)oxy]-1-oxopropyl]-
CID 3390125

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate?
The IUPAC name of [3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate (CID 17458) is [3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate.
What is the SMILES notation for [3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate?
The canonical SMILES for [3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate is CS(=O)(=O)OCCC(=O)N1CCN(C(=O)CCOS(C)(=O)=O)CC1.
What is the InChIKey of [3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate?
The InChIKey is NUKCGLDCWQXYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O8S2/c1-23(17,18)21-9-3-11(15)13-5-7-14(8-6-13)12(16)4-10-22-24(2,19)20/h3-10H2,1-2H3.
What are the key properties of [3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate?
[3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate has a molecular weight of 386.45 g/mol, XLogP of -1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate is sourced from PubChem (CID 17458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).