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

C23H29NO5S — CID 46135198

IUPAC[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCCC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(OC)cc2)c1)C(=O)C1CCC1
InChIInChI=1S/C23H29NO5S/c1-4-17(2)24(23(25)19-8-6-9-19)16-18-7-5-10-21(15-18)29-30(26,27)22-13-11-20(28-3)12-14-22/h5,7,10-15,17,19H,4,6,8-9,16H2,1-3H3
InChIKeyOEJHITLXGLSWDW-UHFFFAOYSA-N
MW431.55 g/mol
LogP4.39
Rot. Bonds9

About [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 46135198) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID46135198
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCCC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(OC)cc2)c1)C(=O)C1CCC1
InChIInChI=1S/C23H29NO5S/c1-4-17(2)24(23(25)19-8-6-9-19)16-18-7-5-10-21(15-18)29-30(26,27)22-13-11-20(28-3)12-14-22/h5,7,10-15,17,19H,4,6,8-9,16H2,1-3H3
InChIKeyOEJHITLXGLSWDW-UHFFFAOYSA-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'}

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Related Compounds

[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4564259
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301917
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301845
[3-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301758
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301761
[3-[[cyclopropyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 42811419
[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7288483
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955458
[3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 42811393
[4-[[[(2S)-butan-2-yl]-(cyclopentanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7411990

Frequently Asked Questions

What is the IUPAC name of [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (CID 46135198) is [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is CCC(C)N(Cc1cccc(OS(=O)(=O)c2ccc(OC)cc2)c1)C(=O)C1CCC1.
What is the InChIKey of [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is OEJHITLXGLSWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-4-17(2)24(23(25)19-8-6-9-19)16-18-7-5-10-21(15-18)29-30(26,27)22-13-11-20(28-3)12-14-22/h5,7,10-15,17,19H,4,6,8-9,16H2,1-3H3.
What are the key properties of [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
[3-[[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 [3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 46135198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).