[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

C23H29NO5S — CID 93301917

IUPAC[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCC[C@@H](C)N(Cc1ccc(OS(=O)(=O)c2ccc(OC)cc2)cc1)C(=O)C1CCC1
InChIInChI=1S/C23H29NO5S/c1-4-17(2)24(23(25)19-6-5-7-19)16-18-8-10-21(11-9-18)29-30(26,27)22-14-12-20(28-3)13-15-22/h8-15,17,19H,4-7,16H2,1-3H3/t17-/m1/s1
InChIKeyZWPIUTJBSIFZDY-QGZVFWFLSA-N
MW431.55 g/mol
LogP4.39
Rot. Bonds9

About [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 93301917) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID93301917
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCC[C@@H](C)N(Cc1ccc(OS(=O)(=O)c2ccc(OC)cc2)cc1)C(=O)C1CCC1
InChIInChI=1S/C23H29NO5S/c1-4-17(2)24(23(25)19-6-5-7-19)16-18-8-10-21(11-9-18)29-30(26,27)22-14-12-20(28-3)13-15-22/h8-15,17,19H,4-7,16H2,1-3H3/t17-/m1/s1
InChIKeyZWPIUTJBSIFZDY-QGZVFWFLSA-N
XLogP4.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate with MolForge

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Related Compounds

[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135198
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7288483
[4-[[[(2S)-butan-2-yl]-(cyclopentanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7411990
[4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301942
[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4985494
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4564259
propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955724
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135288
[4-[[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135382
[4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516060
[4-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516059
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CID 46135758

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (CID 93301917) is [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is CC[C@@H](C)N(Cc1ccc(OS(=O)(=O)c2ccc(OC)cc2)cc1)C(=O)C1CCC1.
What is the InChIKey of [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is ZWPIUTJBSIFZDY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-4-17(2)24(23(25)19-6-5-7-19)16-18-8-10-21(11-9-18)29-30(26,27)22-14-12-20(28-3)13-15-22/h8-15,17,19H,4-7,16H2,1-3H3/t17-/m1/s1.
What are the key properties of [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 431.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 93301917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).