[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate

C21H35NO4S — CID 42776013

IUPAC[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCCCCCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)CC(C)C
InChIInChI=1S/C21H35NO4S/c1-5-6-7-8-9-10-11-21(23)22(16-18(2)3)17-19-12-14-20(15-13-19)26-27(4,24)25/h12-15,18H,5-11,16-17H2,1-4H3
InChIKeyNMUJGYPMIGJEOR-UHFFFAOYSA-N
MW397.58 g/mol
LogP4.76
Rot. Bonds13

About [4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate

[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 42776013) has the molecular formula C21H35NO4S and a molecular weight of 397.58 g/mol. Its IUPAC name is [4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID42776013
Molecular FormulaC21H35NO4S
Molecular Weight397.58 g/mol
Exact Mass397.23
IUPAC Name[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCCCCCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)CC(C)C
InChIInChI=1S/C21H35NO4S/c1-5-6-7-8-9-10-11-21(23)22(16-18(2)3)17-19-12-14-20(15-13-19)26-27(4,24)25/h12-15,18H,5-11,16-17H2,1-4H3
InChIKeyNMUJGYPMIGJEOR-UHFFFAOYSA-N
XLogP4.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.58
LogP ≤ 54.76
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

[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
CID 4113115
[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7414570
[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4574820
[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4245616
[4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate
CID 46110972
[4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
CID 5133124
[4-[[[(2R)-butan-2-yl]-heptanoylamino]methyl]phenyl] ethanesulfonate
CID 7439298
[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4167850
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate (CID 42776013) is [4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate is CCCCCCCCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)CC(C)C.
What is the InChIKey of [4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is NMUJGYPMIGJEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4S/c1-5-6-7-8-9-10-11-21(23)22(16-18(2)3)17-19-12-14-20(15-13-19)26-27(4,24)25/h12-15,18H,5-11,16-17H2,1-4H3.
What are the key properties of [4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 397.58 g/mol, XLogP of 4.76, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42776013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).