[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate

C24H25NO4S — CID 4046632

IUPAC[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
SMILESCC(C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H25NO4S/c1-18(2)25(17-19-9-15-23(16-10-19)29-30(3,27)28)24(26)22-13-11-21(12-14-22)20-7-5-4-6-8-20/h4-16,18H,17H2,1-3H3
InChIKeySOZBOFUPSYTMAJ-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.74
Rot. Bonds7

About [4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate

[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate (PubChem CID 4046632) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is [4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
PubChem CID4046632
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
SMILESCC(C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H25NO4S/c1-18(2)25(17-19-9-15-23(16-10-19)29-30(3,27)28)24(26)22-13-11-21(12-14-22)20-7-5-4-6-8-20/h4-16,18H,17H2,1-3H3
InChIKeySOZBOFUPSYTMAJ-UHFFFAOYSA-N
XLogP4.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.74
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

[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046636
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4245616
[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4239614
N-benzyl-4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 30099628
[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] ethanesulfonate
CID 3421551
[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7237088
[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7430742
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962
[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3909217
N-(2-hydroxyethyl)-4-phenyl-N-propan-2-ylbenzamide
CID 43573527
[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4167850

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate (CID 4046632) is [4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate is CC(C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
The InChIKey is SOZBOFUPSYTMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-18(2)25(17-19-9-15-23(16-10-19)29-30(3,27)28)24(26)22-13-11-21(12-14-22)20-7-5-4-6-8-20/h4-16,18H,17H2,1-3H3.
What are the key properties of [4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate?
[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate has a molecular weight of 423.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4046632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).