[2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate

C23H26N2O5S — CID 3634555

IUPAC[2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
SMILESCOc1ccc(CN(C(=O)Nc2cccc3ccccc23)C(C)C)cc1OS(C)(=O)=O
InChIInChI=1S/C23H26N2O5S/c1-16(2)25(15-17-12-13-21(29-3)22(14-17)30-31(4,27)28)23(26)24-20-11-7-9-18-8-5-6-10-19(18)20/h5-14,16H,15H2,1-4H3,(H,24,26)
InChIKeyUOQOXQIZHJUOSG-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.63
Rot. Bonds7

About [2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate

[2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3634555) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is [2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
PubChem CID3634555
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name[2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
SMILESCOc1ccc(CN(C(=O)Nc2cccc3ccccc23)C(C)C)cc1OS(C)(=O)=O
InChIInChI=1S/C23H26N2O5S/c1-16(2)25(15-17-12-13-21(29-3)22(14-17)30-31(4,27)28)23(26)24-20-11-7-9-18-8-5-6-10-19(18)20/h5-14,16H,15H2,1-4H3,(H,24,26)
InChIKeyUOQOXQIZHJUOSG-UHFFFAOYSA-N
XLogP4.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4229802
[5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3931650
[5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4072511
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190
[2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3624258
1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-naphthalen-1-ylurea
CID 42708381
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094
[2-methoxy-5-[[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4229901
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5020779
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-naphthalen-1-ylacetamide
CID 16555072
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]acetamide
CID 4003325
[5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776170

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate (CID 3634555) is [2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate is COc1ccc(CN(C(=O)Nc2cccc3ccccc23)C(C)C)cc1OS(C)(=O)=O.
What is the InChIKey of [2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is UOQOXQIZHJUOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-16(2)25(15-17-12-13-21(29-3)22(14-17)30-31(4,27)28)23(26)24-20-11-7-9-18-8-5-6-10-19(18)20/h5-14,16H,15H2,1-4H3,(H,24,26).
What are the key properties of [2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
[2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 442.54 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3634555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).