[3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C23H28FNO4S — CID 71954865

IUPAC[3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)(C)CC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)CC1CC1
InChIInChI=1S/C23H28FNO4S/c1-23(2,3)14-22(26)25(15-17-7-8-17)16-18-5-4-6-20(13-18)29-30(27,28)21-11-9-19(24)10-12-21/h4-6,9-13,17H,7-8,14-16H2,1-3H3
InChIKeyRZNLTMKMXNQLAK-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.77
Rot. Bonds8

About [3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 71954865) has the molecular formula C23H28FNO4S and a molecular weight of 433.55 g/mol. Its IUPAC name is [3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID71954865
Molecular FormulaC23H28FNO4S
Molecular Weight433.55 g/mol
Exact Mass433.17
IUPAC Name[3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)(C)CC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)CC1CC1
InChIInChI=1S/C23H28FNO4S/c1-23(2,3)14-22(26)25(15-17-7-8-17)16-18-5-4-6-20(13-18)29-30(27,28)21-11-9-19(24)10-12-21/h4-6,9-13,17H,7-8,14-16H2,1-3H3
InChIKeyRZNLTMKMXNQLAK-UHFFFAOYSA-N
XLogP4.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954876
[3-[[cyclopropylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71956695
[3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955473
[3-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519061
[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519060
[3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301795
[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955458
[2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 71956821
[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 83283083
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3320027
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943
[3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519045

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 71954865) is [3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)(C)CC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)CC1CC1.
What is the InChIKey of [3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is RZNLTMKMXNQLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO4S/c1-23(2,3)14-22(26)25(15-17-7-8-17)16-18-5-4-6-20(13-18)29-30(27,28)21-11-9-19(24)10-12-21/h4-6,9-13,17H,7-8,14-16H2,1-3H3.
What are the key properties of [3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 433.55 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 71954865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).