1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea

C13H21N3O5S — CID 38208936

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea
SMILESCOc1ccc(CNC(=O)NCCNS(C)(=O)=O)cc1OC
InChIInChI=1S/C13H21N3O5S/c1-20-11-5-4-10(8-12(11)21-2)9-15-13(17)14-6-7-16-22(3,18)19/h4-5,8,16H,6-7,9H2,1-3H3,(H2,14,15,17)
InChIKeyWQWZFXUVSDAVJA-UHFFFAOYSA-N
MW331.39 g/mol
LogP0.05
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea (PubChem CID 38208936) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea
PubChem CID38208936
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea
SMILESCOc1ccc(CNC(=O)NCCNS(C)(=O)=O)cc1OC
InChIInChI=1S/C13H21N3O5S/c1-20-11-5-4-10(8-12(11)21-2)9-15-13(17)14-6-7-16-22(3,18)19/h4-5,8,16H,6-7,9H2,1-3H3,(H2,14,15,17)
InChIKeyWQWZFXUVSDAVJA-UHFFFAOYSA-N
XLogP0.05
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(dimethylamino)ethyl]urea
CID 108896807
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea
CID 38221992
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyethyl)urea
CID 38223348
1-[(3,4-dimethoxyphenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 41182139
1-[(3,4-dimethoxyphenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]urea
CID 60541664
1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38168942
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 108891449
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid
CID 122002229
methyl 4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoate
CID 55473296
4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108891353

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea (CID 38208936) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea is COc1ccc(CNC(=O)NCCNS(C)(=O)=O)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea?
The InChIKey is WQWZFXUVSDAVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-20-11-5-4-10(8-12(11)21-2)9-15-13(17)14-6-7-16-22(3,18)19/h4-5,8,16H,6-7,9H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea has a molecular weight of 331.39 g/mol, XLogP of 0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea is sourced from PubChem (CID 38208936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).