[3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate

C19H23NO5S — CID 42775492

IUPAC[3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
SMILESCOc1ccccc1C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C19H23NO5S/c1-14(2)20(19(21)17-10-5-6-11-18(17)24-3)13-15-8-7-9-16(12-15)25-26(4,22)23/h5-12,14H,13H2,1-4H3
InChIKeyVGYXKGCCWYSXQL-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.08
Rot. Bonds7

About [3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate

[3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate (PubChem CID 42775492) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is [3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
PubChem CID42775492
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name[3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
SMILESCOc1ccccc1C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C19H23NO5S/c1-14(2)20(19(21)17-10-5-6-11-18(17)24-3)13-15-8-7-9-16(12-15)25-26(4,22)23/h5-12,14H,13H2,1-4H3
InChIKeyVGYXKGCCWYSXQL-UHFFFAOYSA-N
XLogP3.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.08
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-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3430824
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094
[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775474
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775414
[3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 93110705
[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127056
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4229802
[3-[[[(2S)-butan-2-yl]-[(2R)-2-chloropropanoyl]amino]methyl]phenyl] methanesulfonate
CID 7127163
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127157

Frequently Asked Questions

What is the IUPAC name of [3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate (CID 42775492) is [3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate is COc1ccccc1C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)C.
What is the InChIKey of [3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
The InChIKey is VGYXKGCCWYSXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-14(2)20(19(21)17-10-5-6-11-18(17)24-3)13-15-8-7-9-16(12-15)25-26(4,22)23/h5-12,14H,13H2,1-4H3.
What are the key properties of [3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
[3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate has a molecular weight of 377.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42775492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).