[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate

C18H22N2O4S — CID 42776962

IUPAC[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
SMILESCN(C)C(=O)N(Cc1ccccc1)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C18H22N2O4S/c1-19(2)18(21)20(13-15-7-5-4-6-8-15)14-16-9-11-17(12-10-16)24-25(3,22)23/h4-12H,13-14H2,1-3H3
InChIKeySNYWXUPQWKILIV-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.71
Rot. Bonds6

About [4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate

[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 42776962) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is [4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID42776962
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
SMILESCN(C)C(=O)N(Cc1ccccc1)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C18H22N2O4S/c1-19(2)18(21)20(13-15-7-5-4-6-8-15)14-16-9-11-17(12-10-16)24-25(3,22)23/h4-12H,13-14H2,1-3H3
InChIKeySNYWXUPQWKILIV-UHFFFAOYSA-N
XLogP2.71
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.71
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-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3909217
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
[4-[[benzyl-[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl] methanesulfonate
CID 4527269
[4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3553851
[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7237988
[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4167850
[4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3683870
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046632
1-(2-aminoethyl)-1-benzyl-3,3-dimethylurea
CID 79153729
[4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3563140
[4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate
CID 3479508

Frequently Asked Questions

What is the IUPAC name of [4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate (CID 42776962) is [4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate is CN(C)C(=O)N(Cc1ccccc1)Cc1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is SNYWXUPQWKILIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-19(2)18(21)20(13-15-7-5-4-6-8-15)14-16-9-11-17(12-10-16)24-25(3,22)23/h4-12H,13-14H2,1-3H3.
What are the key properties of [4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 362.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42776962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).