[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate

C17H27NO4S — CID 5040701

IUPAC[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
SMILESCCCCC(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(C)C
InChIInChI=1S/C17H27NO4S/c1-5-7-8-17(19)18(14(3)4)13-15-9-11-16(12-10-15)22-23(20,21)6-2/h9-12,14H,5-8,13H2,1-4H3
InChIKeyYCFRXGJBJBPXLY-UHFFFAOYSA-N
MW341.47 g/mol
LogP3.34
Rot. Bonds9

About [4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate

[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 5040701) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is [4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
PubChem CID5040701
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
SMILESCCCCC(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(C)C
InChIInChI=1S/C17H27NO4S/c1-5-7-8-17(19)18(14(3)4)13-15-9-11-16(12-10-15)22-23(20,21)6-2/h9-12,14H,5-8,13H2,1-4H3
InChIKeyYCFRXGJBJBPXLY-UHFFFAOYSA-N
XLogP3.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[[(2R)-butan-2-yl]-heptanoylamino]methyl]phenyl] ethanesulfonate
CID 7439298
[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
CID 7419070
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate
CID 3421551
[4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate
CID 46110972
[4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 93110678
[4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3571158
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
[4-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 7361514
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 3539961
[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4259556

Frequently Asked Questions

What is the IUPAC name of [4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate (CID 5040701) is [4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate is CCCCC(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(C)C.
What is the InChIKey of [4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is YCFRXGJBJBPXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-5-7-8-17(19)18(14(3)4)13-15-9-11-16(12-10-15)22-23(20,21)6-2/h9-12,14H,5-8,13H2,1-4H3.
What are the key properties of [4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate?
[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 341.47 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 5040701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).