[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate

C25H27NO4S — CID 4054762

IUPAC[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H27NO4S/c1-19(2)17-26(18-20-9-15-24(16-10-20)30-31(3,28)29)25(27)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h4-16,19H,17-18H2,1-3H3
InChIKeyGYRYXSNYSHBZIO-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.99
Rot. Bonds8

About [4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate

[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4054762) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is [4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID4054762
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H27NO4S/c1-19(2)17-26(18-20-9-15-24(16-10-20)30-31(3,28)29)25(27)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h4-16,19H,17-18H2,1-3H3
InChIKeyGYRYXSNYSHBZIO-UHFFFAOYSA-N
XLogP4.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.99
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-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046632
[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4239614
[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4167850
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5210463
[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4998712
[3-[[(4-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4148791
[4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate
CID 11891391
[4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4182567
[4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
CID 4530183
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962
[4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3553851
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate (CID 4054762) is [4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate is CC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is GYRYXSNYSHBZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-19(2)17-26(18-20-9-15-24(16-10-20)30-31(3,28)29)25(27)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h4-16,19H,17-18H2,1-3H3.
What are the key properties of [4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 437.56 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4054762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).