[3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

C21H29NO5S — CID 3655764

IUPAC[3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCC(CC)C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)Cc1ccco1
InChIInChI=1S/C21H29NO5S/c1-4-6-10-18(5-2)21(23)22(16-20-12-8-13-26-20)15-17-9-7-11-19(14-17)27-28(3,24)25/h7-9,11-14,18H,4-6,10,15-16H2,1-3H3
InChIKeyBPIZCLVRVHQPPD-UHFFFAOYSA-N
MW407.53 g/mol
LogP4.36
Rot. Bonds11

About [3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

[3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3655764) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is [3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3655764
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name[3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCC(CC)C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)Cc1ccco1
InChIInChI=1S/C21H29NO5S/c1-4-6-10-18(5-2)21(23)22(16-20-12-8-13-26-20)15-17-9-7-11-19(14-17)27-28(3,24)25/h7-9,11-14,18H,4-6,10,15-16H2,1-3H3
InChIKeyBPIZCLVRVHQPPD-UHFFFAOYSA-N
XLogP4.36
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate 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

[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 7127122
[3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3496529
[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7237988
[3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775429
[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775425
[3-[[furan-2-ylmethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775438
[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate
CID 42775973
[3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 5073921
[3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135191
[3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3593216
[3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3692996
[3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601772

Frequently Asked Questions

What is the IUPAC name of [3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (CID 3655764) is [3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is CCCCC(CC)C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)Cc1ccco1.
What is the InChIKey of [3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is BPIZCLVRVHQPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-4-6-10-18(5-2)21(23)22(16-20-12-8-13-26-20)15-17-9-7-11-19(14-17)27-28(3,24)25/h7-9,11-14,18H,4-6,10,15-16H2,1-3H3.
What are the key properties of [3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
[3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 407.53 g/mol, XLogP of 4.36, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3655764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).