[5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate

C18H23NO6S2 — CID 3425260

IUPAC[5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(C(C)C)S(=O)(=O)c2ccccc2)cc1OS(C)(=O)=O
InChIInChI=1S/C18H23NO6S2/c1-14(2)19(27(22,23)16-8-6-5-7-9-16)13-15-10-11-17(24-3)18(12-15)25-26(4,20)21/h5-12,14H,13H2,1-4H3
InChIKeyHEZDFXARKCGZCJ-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.63
Rot. Bonds8

About [5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 3425260) has the molecular formula C18H23NO6S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is [5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID3425260
Molecular FormulaC18H23NO6S2
Molecular Weight413.52 g/mol
Exact Mass413.10
IUPAC Name[5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(C(C)C)S(=O)(=O)c2ccccc2)cc1OS(C)(=O)=O
InChIInChI=1S/C18H23NO6S2/c1-14(2)19(27(22,23)16-8-6-5-7-9-16)13-15-10-11-17(24-3)18(12-15)25-26(4,20)21/h5-12,14H,13H2,1-4H3
InChIKeyHEZDFXARKCGZCJ-UHFFFAOYSA-N
XLogP2.63
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.63
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-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
N-[5-(diethylamino)pentan-2-yl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 4990608
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4983938
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190
N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 113241762
[2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 5005597
[2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
CID 3425257
[2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
CID 42776979
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123276
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-phenoxybenzenesulfonamide
CID 38019730

Frequently Asked Questions

What is the IUPAC name of [5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 3425260) is [5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate is COc1ccc(CN(C(C)C)S(=O)(=O)c2ccccc2)cc1OS(C)(=O)=O.
What is the InChIKey of [5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is HEZDFXARKCGZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S2/c1-14(2)19(27(22,23)16-8-6-5-7-9-16)13-15-10-11-17(24-3)18(12-15)25-26(4,20)21/h5-12,14H,13H2,1-4H3.
What are the key properties of [5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 413.52 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 3425260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).