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

C15H23NO4S — CID 42775474

IUPAC[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
SMILESCCCC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C15H23NO4S/c1-5-7-15(17)16(12(2)3)11-13-8-6-9-14(10-13)20-21(4,18)19/h6,8-10,12H,5,7,11H2,1-4H3
InChIKeyHCHUQLFASKCONC-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.56
Rot. Bonds7

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

[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate (PubChem CID 42775474) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is [3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
PubChem CID42775474
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
SMILESCCCC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C15H23NO4S/c1-5-7-15(17)16(12(2)3)11-13-8-6-9-14(10-13)20-21(4,18)19/h6,8-10,12H,5,7,11H2,1-4H3
InChIKeyHCHUQLFASKCONC-UHFFFAOYSA-N
XLogP2.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
CID 3453329
[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127056
[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-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 42775492
[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127157
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127098

Frequently Asked Questions

What is the IUPAC name of [3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate (CID 42775474) is [3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate is CCCC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)C.
What is the InChIKey of [3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is HCHUQLFASKCONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-5-7-15(17)16(12(2)3)11-13-8-6-9-14(10-13)20-21(4,18)19/h6,8-10,12H,5,7,11H2,1-4H3.
What are the key properties of [3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 313.42 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42775474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).