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

C20H27N3O5S — CID 42957502

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)N(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C20H27N3O5S/c1-14(16-6-8-17(9-7-16)29(21,25)26)23(2)20(24)22-12-11-15-5-10-18(27-3)19(13-15)28-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,24)(H2,21,25,26)
InChIKeyYXJCSRKFDKTQBN-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.30
Rot. Bonds8

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea (PubChem CID 42957502) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea
PubChem CID42957502
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)N(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C20H27N3O5S/c1-14(16-6-8-17(9-7-16)29(21,25)26)23(2)20(24)22-12-11-15-5-10-18(27-3)19(13-15)28-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,24)(H2,21,25,26)
InChIKeyYXJCSRKFDKTQBN-UHFFFAOYSA-N
XLogP2.30
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,3-diphenylpropyl)-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 43074821
1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 94117936
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111213139
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108891376
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 51935182
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-sulfamoylfuran-2-carboxamide
CID 84575585
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 16573334
3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 42919947
(2R)-2-[benzyl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 32727323
2-(4-methoxyphenyl)-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 110316930
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 2899601

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea (CID 42957502) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea is COc1ccc(CCNC(=O)N(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea?
The InChIKey is YXJCSRKFDKTQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-14(16-6-8-17(9-7-16)29(21,25)26)23(2)20(24)22-12-11-15-5-10-18(27-3)19(13-15)28-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,24)(H2,21,25,26).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea?
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea has a molecular weight of 421.52 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea is sourced from PubChem (CID 42957502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).