[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate

C16H26N2O4S — CID 3539961

IUPAC[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCNC(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(C)CC
InChIInChI=1S/C16H26N2O4S/c1-5-13(4)18(16(19)17-6-2)12-14-8-10-15(11-9-14)22-23(20,21)7-3/h8-11,13H,5-7,12H2,1-4H3,(H,17,19)
InChIKeyDYWIDQZQWAEUHO-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.75
Rot. Bonds8

About [4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate

[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 3539961) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is [4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID3539961
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCNC(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(C)CC
InChIInChI=1S/C16H26N2O4S/c1-5-13(4)18(16(19)17-6-2)12-14-8-10-15(11-9-14)22-23(20,21)7-3/h8-11,13H,5-7,12H2,1-4H3,(H,17,19)
InChIKeyDYWIDQZQWAEUHO-UHFFFAOYSA-N
XLogP2.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[butan-2-yl(ethylcarbamoyl)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]-(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 7361514
[4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 93110678
[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
CID 7419070
[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7297333
[4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 3539960
[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 3282352
[4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7411611
[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495451
[4-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7410991
[4-[[[(2S)-butan-2-yl]-(cyclopentanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7411990
[4-[[[(2R)-butan-2-yl]-heptanoylamino]methyl]phenyl] ethanesulfonate
CID 7439298
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7288483

Frequently Asked Questions

What is the IUPAC name of [4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate (CID 3539961) is [4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate is CCNC(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(C)CC.
What is the InChIKey of [4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is DYWIDQZQWAEUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-5-13(4)18(16(19)17-6-2)12-14-8-10-15(11-9-14)22-23(20,21)7-3/h8-11,13H,5-7,12H2,1-4H3,(H,17,19).
What are the key properties of [4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate?
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 342.46 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 3539961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).