[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate

C25H27NO5S — CID 4239614

IUPAC[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H27NO5S/c1-30-18-6-17-26(19-20-9-15-24(16-10-20)31-32(2,28)29)25(27)23-13-11-22(12-14-23)21-7-4-3-5-8-21/h3-5,7-16H,6,17-19H2,1-2H3
InChIKeyLMOGVAAIVPLFLA-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.37
Rot. Bonds10

About [4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate

[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4239614) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is [4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID4239614
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H27NO5S/c1-30-18-6-17-26(19-20-9-15-24(16-10-20)31-32(2,28)29)25(27)23-13-11-22(12-14-23)21-7-4-3-5-8-21/h3-5,7-16H,6,17-19H2,1-2H3
InChIKeyLMOGVAAIVPLFLA-UHFFFAOYSA-N
XLogP4.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046632
[4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 3543741
[4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4283471
[4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate
CID 3432531
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-phenylbenzamide
CID 5166760
[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4264061
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776024
[4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3683870
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
[4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate
CID 93110717
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962

Frequently Asked Questions

What is the IUPAC name of [4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate (CID 4239614) is [4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate is COCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is LMOGVAAIVPLFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-30-18-6-17-26(19-20-9-15-24(16-10-20)31-32(2,28)29)25(27)23-13-11-22(12-14-23)21-7-4-3-5-8-21/h3-5,7-16H,6,17-19H2,1-2H3.
What are the key properties of [4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 453.56 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4239614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).