[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate

C17H27NO5S — CID 42775975

IUPAC[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CCOC)C(=O)C(C)(C)C)c1
InChIInChI=1S/C17H27NO5S/c1-6-24(20,21)23-15-9-7-8-14(12-15)13-18(10-11-22-5)16(19)17(2,3)4/h7-9,12H,6,10-11,13H2,1-5H3
InChIKeyNECUONOXFXVLQB-UHFFFAOYSA-N
MW357.47 g/mol
LogP2.44
Rot. Bonds8

About [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate

[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 42775975) has the molecular formula C17H27NO5S and a molecular weight of 357.47 g/mol. Its IUPAC name is [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID42775975
Molecular FormulaC17H27NO5S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Name[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CCOC)C(=O)C(C)(C)C)c1
InChIInChI=1S/C17H27NO5S/c1-6-24(20,21)23-15-9-7-8-14(12-15)13-18(10-11-22-5)16(19)17(2,3)4/h7-9,12H,6,10-11,13H2,1-5H3
InChIKeyNECUONOXFXVLQB-UHFFFAOYSA-N
XLogP2.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42775950
[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775380
[3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4589374
[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4116049
[3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4147000
[3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4592003
[3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4107032
[3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate
CID 42775459
[4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4545868
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3320027
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4684038
[3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 5130568

Frequently Asked Questions

What is the IUPAC name of [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (CID 42775975) is [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CN(CCOC)C(=O)C(C)(C)C)c1.
What is the InChIKey of [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is NECUONOXFXVLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5S/c1-6-24(20,21)23-15-9-7-8-14(12-15)13-18(10-11-22-5)16(19)17(2,3)4/h7-9,12H,6,10-11,13H2,1-5H3.
What are the key properties of [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 357.47 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 42775975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).