[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate

C20H33NO4S — CID 4197524

IUPAC[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCCCCCC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C20H33NO4S/c1-5-6-7-8-9-10-14-20(22)21(17(2)3)16-18-12-11-13-19(15-18)25-26(4,23)24/h11-13,15,17H,5-10,14,16H2,1-4H3
InChIKeyRAXDUDRYSKYNKK-UHFFFAOYSA-N
MW383.55 g/mol
LogP4.51
Rot. Bonds12

About [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate

[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4197524) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
PubChem CID4197524
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC Name[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCCCCCC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C20H33NO4S/c1-5-6-7-8-9-10-14-20(22)21(17(2)3)16-18-12-11-13-19(15-18)25-26(4,23)24/h11-13,15,17H,5-10,14,16H2,1-4H3
InChIKeyRAXDUDRYSKYNKK-UHFFFAOYSA-N
XLogP4.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
CID 3453329
[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775474
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127056
[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
CID 4113115
[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4574820
[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127098
[3-[[[(2S)-butan-2-yl]-[(2R)-2-chloropropanoyl]amino]methyl]phenyl] methanesulfonate
CID 7127163

Frequently Asked Questions

What is the IUPAC name of [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate (CID 4197524) is [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate is CCCCCCCCC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)C.
What is the InChIKey of [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is RAXDUDRYSKYNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-5-6-7-8-9-10-14-20(22)21(17(2)3)16-18-12-11-13-19(15-18)25-26(4,23)24/h11-13,15,17H,5-10,14,16H2,1-4H3.
What are the key properties of [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 383.55 g/mol, XLogP of 4.51, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4197524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).