(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate

C24H25NO3S — CID 57245873

IUPAC(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCN2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25NO3S/c1-19-12-14-23(15-13-19)29(26,27)28-18-22-16-17-25(22)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22,24H,16-18H2,1H3
InChIKeyINAWWEFEPOONCV-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.56
Rot. Bonds7

About (1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate

(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 57245873) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is (1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID57245873
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCN2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25NO3S/c1-19-12-14-23(15-13-19)29(26,27)28-18-22-16-17-25(22)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22,24H,16-18H2,1H3
InChIKeyINAWWEFEPOONCV-UHFFFAOYSA-N
XLogP4.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid
CID 18968776
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 22867973
[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10383848
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912
[1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate
CID 58282566
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
[(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate
CID 102227669
(3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate
CID 22225867
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879

Frequently Asked Questions

What is the IUPAC name of (1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate (CID 57245873) is (1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCN2C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is INAWWEFEPOONCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-19-12-14-23(15-13-19)29(26,27)28-18-22-16-17-25(22)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22,24H,16-18H2,1H3.
What are the key properties of (1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate?
(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 407.54 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 57245873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).