[2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

C23H25NO6S — CID 46135303

IUPAC[2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCCC(C)N(Cc1ccccc1OS(=O)(=O)c1ccc(OC)cc1)C(=O)c1ccco1
InChIInChI=1S/C23H25NO6S/c1-4-17(2)24(23(25)22-10-7-15-29-22)16-18-8-5-6-9-21(18)30-31(26,27)20-13-11-19(28-3)12-14-20/h5-15,17H,4,16H2,1-3H3
InChIKeyXDQBXWATCLYYEA-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.50
Rot. Bonds9

About [2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

[2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 46135303) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is [2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID46135303
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name[2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCCC(C)N(Cc1ccccc1OS(=O)(=O)c1ccc(OC)cc1)C(=O)c1ccco1
InChIInChI=1S/C23H25NO6S/c1-4-17(2)24(23(25)22-10-7-15-29-22)16-18-8-5-6-9-21(18)30-31(26,27)20-13-11-19(28-3)12-14-20/h5-15,17H,4,16H2,1-3H3
InChIKeyXDQBXWATCLYYEA-UHFFFAOYSA-N
XLogP4.50
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate 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-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] propane-2-sulfonate
CID 42811468
[2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 71956830
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301845
[2-[[[(2R)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93302030
N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]furan-2-carboxamide
CID 25311325
[2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301897
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301761
N-[(2R)-butan-2-yl]-N-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]furan-2-carboxamide
CID 93165184
[3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135191
[4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301942
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135288
[5-[[[(2R)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 98229766

Frequently Asked Questions

What is the IUPAC name of [2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (CID 46135303) is [2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is CCC(C)N(Cc1ccccc1OS(=O)(=O)c1ccc(OC)cc1)C(=O)c1ccco1.
What is the InChIKey of [2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is XDQBXWATCLYYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-4-17(2)24(23(25)22-10-7-15-29-22)16-18-8-5-6-9-21(18)30-31(26,27)20-13-11-19(28-3)12-14-20/h5-15,17H,4,16H2,1-3H3.
What are the key properties of [2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
[2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 443.52 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[butan-2-yl(furan-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 46135303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).