[(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate

C18H21NO5S3 — CID 139751897

IUPAC[(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CSCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21NO5S3/c1-14-3-7-17(8-4-14)26(20,21)19-13-25-12-16(19)11-24-27(22,23)18-9-5-15(2)6-10-18/h3-10,16H,11-13H2,1-2H3/t16-/m1/s1
InChIKeyABAVANPRZBWHMO-MRXNPFEDSA-N
MW427.57 g/mol
LogP2.77
Rot. Bonds6

About [(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate

[(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 139751897) has the molecular formula C18H21NO5S3 and a molecular weight of 427.57 g/mol. Its IUPAC name is [(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID139751897
Molecular FormulaC18H21NO5S3
Molecular Weight427.57 g/mol
Exact Mass427.06
IUPAC Name[(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CSCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21NO5S3/c1-14-3-7-17(8-4-14)26(20,21)19-13-25-12-16(19)11-24-27(22,23)18-9-5-15(2)6-10-18/h3-10,16H,11-13H2,1-2H3/t16-/m1/s1
InChIKeyABAVANPRZBWHMO-MRXNPFEDSA-N
XLogP2.77
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(2-(p-toluenesulfonyloxy)ethyl)-p-toluenesulfonamide
CID 267409
(2S,4S)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-4-propan-2-yl-1,3-oxazolidine
CID 53384097
4-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 2971894
(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine
CID 53382892
{(2S)-1-[(4-methylphenyl)sulfonyl]pyrrolidin-2-yl}methyl 4-methylbenzenesulfonate
CID 10905672
p-Toluenesulfonamide, N-(2-hydroxyethyl)-N-methyl-, p-toluenesulfonate
CID 101216
4-methyl-N-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 1259551
4-methyl-N-{(2Z)-3-[(4-methylphenyl)sulfonyl]-1,3-thiazolidin-2-ylidene}benzenesulfonamide
CID 9600779
[(2S,4S)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidin-4-yl]methanol
CID 53384099
3-Pyrrolidinol, 1-[(4-methylphenyl)sulfonyl]-, 3-(4-methylbenzenesulfonate), (3S)-
CID 44248020
[1-(4-Methylphenyl)sulfonylazetidin-3-yl] 4-methylbenzenesulfonate
CID 336070
3-{Methyl[(4-methylphenyl)sulfonyl]amino}thiolane-1,1-dione
CID 4650011

Frequently Asked Questions

What is the IUPAC name of [(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate (CID 139751897) is [(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CSCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is ABAVANPRZBWHMO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21NO5S3/c1-14-3-7-17(8-4-14)26(20,21)19-13-25-12-16(19)11-24-27(22,23)18-9-5-15(2)6-10-18/h3-10,16H,11-13H2,1-2H3/t16-/m1/s1.
What are the key properties of [(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate?
[(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 427.57 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139751897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).