[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate

C20H31NO5S — CID 7414570

IUPAC[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
SMILESCCCCCCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)C[C@H]1CCCO1
InChIInChI=1S/C20H31NO5S/c1-3-4-5-6-9-20(22)21(16-19-8-7-14-25-19)15-17-10-12-18(13-11-17)26-27(2,23)24/h10-13,19H,3-9,14-16H2,1-2H3/t19-/m1/s1
InChIKeyRJZBBBZYLJNRCO-LJQANCHMSA-N
MW397.54 g/mol
LogP3.50
Rot. Bonds11

About [4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate

[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 7414570) has the molecular formula C20H31NO5S and a molecular weight of 397.54 g/mol. Its IUPAC name is [4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
PubChem CID7414570
Molecular FormulaC20H31NO5S
Molecular Weight397.54 g/mol
Exact Mass397.19
IUPAC Name[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
SMILESCCCCCCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)C[C@H]1CCCO1
InChIInChI=1S/C20H31NO5S/c1-3-4-5-6-9-20(22)21(16-19-8-7-14-25-19)15-17-10-12-18(13-11-17)26-27(2,23)24/h10-13,19H,3-9,14-16H2,1-2H3/t19-/m1/s1
InChIKeyRJZBBBZYLJNRCO-LJQANCHMSA-N
XLogP3.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate
CID 7216377
[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 4019378
[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3982068
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
[4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7283238
[4-[[[(2R)-oxolan-2-yl]methyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7283239
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013
[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7482553
[4-[[(3-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3364306
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide
CID 98397338
[4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7287996
[4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3340950

Frequently Asked Questions

What is the IUPAC name of [4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate (CID 7414570) is [4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate is CCCCCCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)C[C@H]1CCCO1.
What is the InChIKey of [4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is RJZBBBZYLJNRCO-LJQANCHMSA-N. The full InChI is InChI=1S/C20H31NO5S/c1-3-4-5-6-9-20(22)21(16-19-8-7-14-25-19)15-17-10-12-18(13-11-17)26-27(2,23)24/h10-13,19H,3-9,14-16H2,1-2H3/t19-/m1/s1.
What are the key properties of [4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate?
[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 397.54 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7414570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).