[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate

C20H33NO4S — CID 3361410

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

About [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate

[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 3361410) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID3361410
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC Name[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)C(C)CC
InChIInChI=1S/C20H33NO4S/c1-5-8-9-10-14-20(22)21(17(4)6-2)16-18-12-11-13-19(15-18)25-26(23,24)7-3/h11-13,15,17H,5-10,14,16H2,1-4H3
InChIKeyQUZRWXVBPFMNKP-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-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
CID 3453329
[4-[[[(2R)-butan-2-yl]-heptanoylamino]methyl]phenyl] ethanesulfonate
CID 7439298
ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7249251
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
CID 4113115
[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4574820
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4259556
[3-[[[(2S)-butan-2-yl]-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7337640
[3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7337644
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794

Frequently Asked Questions

What is the IUPAC name of [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate (CID 3361410) is [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate is CCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)C(C)CC.
What is the InChIKey of [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is QUZRWXVBPFMNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-5-8-9-10-14-20(22)21(17(4)6-2)16-18-12-11-13-19(15-18)25-26(23,24)7-3/h11-13,15,17H,5-10,14,16H2,1-4H3.
What are the key properties of [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate 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-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 3361410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).