[4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

C20H23N3O4S — CID 46123286

IUPAC[4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H23N3O4S/c1-15(2)13-23(20(24)22-18-6-4-5-17(11-18)12-21)14-16-7-9-19(10-8-16)27-28(3,25)26/h4-11,15H,13-14H2,1-3H3,(H,22,24)
InChIKeyFISKTLZQAOCHLS-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.59
Rot. Bonds7

About [4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

[4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 46123286) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is [4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
PubChem CID46123286
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name[4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H23N3O4S/c1-15(2)13-23(20(24)22-18-6-4-5-17(11-18)12-21)14-16-7-9-19(10-8-16)27-28(3,25)26/h4-11,15H,13-14H2,1-3H3,(H,22,24)
InChIKeyFISKTLZQAOCHLS-UHFFFAOYSA-N
XLogP3.59
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4181322
ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate
CID 3554898
N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4620328
N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3659655
1-benzyl-3-(3-cyanophenyl)-1-(2-hydroxy-2-methylpropyl)urea
CID 75444536
[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4167850
(2S)-N-(3-cyanophenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 8008538
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
[4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7287996
2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63064191
3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829094
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (CID 46123286) is [4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is CC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is FISKTLZQAOCHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-15(2)13-23(20(24)22-18-6-4-5-17(11-18)12-21)14-16-7-9-19(10-8-16)27-28(3,25)26/h4-11,15H,13-14H2,1-3H3,(H,22,24).
What are the key properties of [4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
[4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 401.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 46123286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).