[3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate

C15H21NO5S — CID 42811412

IUPAC[3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(C(=O)COC)C2CC2)c1
InChIInChI=1S/C15H21NO5S/c1-3-22(18,19)21-14-6-4-5-12(9-14)10-16(13-7-8-13)15(17)11-20-2/h4-6,9,13H,3,7-8,10-11H2,1-2H3
InChIKeyQXSKTAGORJKTMJ-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.55
Rot. Bonds8

About [3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate

[3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 42811412) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is [3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID42811412
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name[3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(C(=O)COC)C2CC2)c1
InChIInChI=1S/C15H21NO5S/c1-3-22(18,19)21-14-6-4-5-12(9-14)10-16(13-7-8-13)15(17)11-20-2/h4-6,9,13H,3,7-8,10-11H2,1-2H3
InChIKeyQXSKTAGORJKTMJ-UHFFFAOYSA-N
XLogP1.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.55
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-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate
CID 42669661
N-cyclopropyl-N-[(3,4-dichlorophenyl)methyl]-2-methoxyacetamide
CID 61061923
[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4116049
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955095
[3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955421
[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 42775975
N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-3-[(2-methoxyacetyl)amino]benzamide
CID 50975306
[3-[[cyclopropyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 42811419
N-cyclopropyl-N-(1H-indol-6-ylmethyl)-2-methoxyacetamide
CID 39378124
N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-propoxyacetamide
CID 103801005
N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
CID 46985229
[3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4147000

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate (CID 42811412) is [3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CN(C(=O)COC)C2CC2)c1.
What is the InChIKey of [3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is QXSKTAGORJKTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-3-22(18,19)21-14-6-4-5-12(9-14)10-16(13-7-8-13)15(17)11-20-2/h4-6,9,13H,3,7-8,10-11H2,1-2H3.
What are the key properties of [3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 327.40 g/mol, XLogP of 1.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 42811412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).