2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate

C18H22N2O6S2 — CID 56968148

IUPAC2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CCN(Cc2cccc(Oc3ccccc3)c2)S1(=O)=O
InChIInChI=1S/C18H22N2O6S2/c1-27(21,22)25-13-12-19-10-11-20(28(19,23)24)15-16-6-5-9-18(14-16)26-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3
InChIKeyBHYHZHMTHDWEGO-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.82
Rot. Bonds8

About 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate

2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate (PubChem CID 56968148) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate
PubChem CID56968148
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC Name2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CCN(Cc2cccc(Oc3ccccc3)c2)S1(=O)=O
InChIInChI=1S/C18H22N2O6S2/c1-27(21,22)25-13-12-19-10-11-20(28(19,23)24)15-16-6-5-9-18(14-16)26-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3
InChIKeyBHYHZHMTHDWEGO-UHFFFAOYSA-N
XLogP1.82
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl 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

2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride
CID 56969021
2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 56968591
1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid
CID 56968359
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 4741653
2-[(4-chlorophenyl)methyl]-6-[(3-methoxyphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
CID 53003763
2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852180
1-(2-methylpropyl)-4-[(3-phenoxyphenyl)methyl]piperazine
CID 175322181
1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 7334172
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
2-methyl-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-amine
CID 174891320
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate (CID 56968148) is 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate is CS(=O)(=O)OCCN1CCN(Cc2cccc(Oc3ccccc3)c2)S1(=O)=O.
What is the InChIKey of 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate?
The InChIKey is BHYHZHMTHDWEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-27(21,22)25-13-12-19-10-11-20(28(19,23)24)15-16-6-5-9-18(14-16)26-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate?
2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate has a molecular weight of 426.52 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 56968148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).