[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate

C18H23NO7S2 — CID 86705334

IUPAC[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate
SMILESCOc1ccc(CNS(=O)(=O)Cc2ccc(COS(C)(=O)=O)cc2)c(OC)c1
InChIInChI=1S/C18H23NO7S2/c1-24-17-9-8-16(18(10-17)25-2)11-19-28(22,23)13-15-6-4-14(5-7-15)12-26-27(3,20)21/h4-10,19H,11-13H2,1-3H3
InChIKeyRUKWDAMUTJHSRG-UHFFFAOYSA-N
MW429.52 g/mol
LogP1.80
Rot. Bonds10

About [4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate

[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate (PubChem CID 86705334) has the molecular formula C18H23NO7S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is [4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate
PubChem CID86705334
Molecular FormulaC18H23NO7S2
Molecular Weight429.52 g/mol
Exact Mass429.09
IUPAC Name[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate
SMILESCOc1ccc(CNS(=O)(=O)Cc2ccc(COS(C)(=O)=O)cc2)c(OC)c1
InChIInChI=1S/C18H23NO7S2/c1-24-17-9-8-16(18(10-17)25-2)11-19-28(22,23)13-15-6-4-14(5-7-15)12-26-27(3,20)21/h4-10,19H,11-13H2,1-3H3
InChIKeyRUKWDAMUTJHSRG-UHFFFAOYSA-N
XLogP1.80
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanesulfonamide
CID 110780743
N-[(2,5-dimethoxyphenyl)methyl]-1-phenylmethanesulfonamide
CID 31827805
ethyl (2S)-2-acetamido-3-[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]propanoate
CID 11974799
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3750289
N-[(2,4-dimethoxyphenyl)methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 4657729
1-(2,4-dimethoxyphenyl)-N-methylmethanesulfonamide
CID 165442745
(2,5-dimethoxyphenyl)methyl methanesulfonate;ethane
CID 90981417
1-(2,4-dimethoxyphenyl)-N-phenylmethoxymethanamine
CID 82708945
N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide
CID 103611740
N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905855
N-[(2,4-dimethoxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 110780745
[4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate
CID 90133397

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate?
The IUPAC name of [4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate (CID 86705334) is [4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate?
The canonical SMILES for [4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate is COc1ccc(CNS(=O)(=O)Cc2ccc(COS(C)(=O)=O)cc2)c(OC)c1.
What is the InChIKey of [4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate?
The InChIKey is RUKWDAMUTJHSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7S2/c1-24-17-9-8-16(18(10-17)25-2)11-19-28(22,23)13-15-6-4-14(5-7-15)12-26-27(3,20)21/h4-10,19H,11-13H2,1-3H3.
What are the key properties of [4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate?
[4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate has a molecular weight of 429.52 g/mol, XLogP of 1.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dimethoxyphenyl)methylsulfamoylmethyl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 86705334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).