1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea

C21H29N3O5S — CID 38168942

IUPAC1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H29N3O5S/c1-5-24(6-2)30(26,27)18-10-7-16(8-11-18)14-22-21(25)23-15-17-9-12-19(28-3)20(13-17)29-4/h7-13H,5-6,14-15H2,1-4H3,(H2,22,23,25)
InChIKeyQYWVHVQJDILHRJ-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.73
Rot. Bonds10

About 1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea

1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 38168942) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID38168942
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H29N3O5S/c1-5-24(6-2)30(26,27)18-10-7-16(8-11-18)14-22-21(25)23-15-17-9-12-19(28-3)20(13-17)29-4/h7-13H,5-6,14-15H2,1-4H3,(H2,22,23,25)
InChIKeyQYWVHVQJDILHRJ-UHFFFAOYSA-N
XLogP2.73
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(diethylsulfamoyl)phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28554472
1-benzyl-3-[[4-(diethylsulfamoyl)phenyl]methyl]urea
CID 41249851
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 26423489
methyl 5-[[[5-(diethylsulfamoyl)-2-methoxybenzoyl]amino]methyl]-2-methoxybenzoate
CID 55650630
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-methoxy-3-nitrobenzamide
CID 7603394
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28544909
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]acetamide
CID 97429002
1-[(2,4-dichlorophenyl)methyl]-3-[[4-(diethylsulfamoyl)phenyl]methyl]urea
CID 55473112
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9283136
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-N,N-diethylbenzenesulfonamide
CID 24541366

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea (CID 38168942) is 1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea is CCN(CC)S(=O)(=O)c1ccc(CNC(=O)NCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is QYWVHVQJDILHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-5-24(6-2)30(26,27)18-10-7-16(8-11-18)14-22-21(25)23-15-17-9-12-19(28-3)20(13-17)29-4/h7-13H,5-6,14-15H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 435.55 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 38168942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).