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

C16H25NO4S — CID 42775495

IUPAC[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
SMILESCCCC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)CC
InChIInChI=1S/C16H25NO4S/c1-5-8-16(18)17(13(3)6-2)12-14-9-7-10-15(11-14)21-22(4,19)20/h7,9-11,13H,5-6,8,12H2,1-4H3
InChIKeyKPISVHPMYJIAGV-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.95
Rot. Bonds8

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

[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate (PubChem CID 42775495) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is [3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
PubChem CID42775495
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
SMILESCCCC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)CC
InChIInChI=1S/C16H25NO4S/c1-5-8-16(18)17(13(3)6-2)12-14-9-7-10-15(11-14)21-22(4,19)20/h7,9-11,13H,5-6,8,12H2,1-4H3
InChIKeyKPISVHPMYJIAGV-UHFFFAOYSA-N
XLogP2.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.95
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(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775474
[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-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[3-[[[(2S)-butan-2-yl]-[(2R)-2-chloropropanoyl]amino]methyl]phenyl] methanesulfonate
CID 7127163
[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127157
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7249251
[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127098
[3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127160
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069

Frequently Asked Questions

What is the IUPAC name of [3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate (CID 42775495) is [3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate is CCCC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)CC.
What is the InChIKey of [3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is KPISVHPMYJIAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-5-8-16(18)17(13(3)6-2)12-14-9-7-10-15(11-14)21-22(4,19)20/h7,9-11,13H,5-6,8,12H2,1-4H3.
What are the key properties of [3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate?
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 327.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42775495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).