1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea

C17H21N3O5S2 — CID 55695530

IUPAC1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H21N3O5S2/c1-12(13-4-8-16(9-5-13)27(18,24)25)20(2)17(21)19-14-6-10-15(11-7-14)26(3,22)23/h4-12H,1-3H3,(H,19,21)(H2,18,24,25)
InChIKeyWQELAQXRLCFQRM-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.96
Rot. Bonds5

About 1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea

1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea (PubChem CID 55695530) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea
PubChem CID55695530
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Name1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H21N3O5S2/c1-12(13-4-8-16(9-5-13)27(18,24)25)20(2)17(21)19-14-6-10-15(11-7-14)26(3,22)23/h4-12H,1-3H3,(H,19,21)(H2,18,24,25)
InChIKeyWQELAQXRLCFQRM-UHFFFAOYSA-N
XLogP1.96
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea 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

1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 24677665
1-methyl-3-(4-sulfamoylphenyl)-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 40881689
3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55743219
1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]-3-pyridin-2-ylurea
CID 71940347
1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 94117936
1-hydroxy-1-methyl-3-(4-methylsulfonylphenyl)urea
CID 19967425
N-methyl-4-methylsulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 42945819
3-(3,3-diphenylpropyl)-1-methyl-1-[1-(4-sulfamoylphenyl)ethyl]urea
CID 43074821
3-benzyl-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 134040552
N,2-dimethyl-N-[1-(4-sulfamoylphenyl)ethyl]butanamide
CID 47141179
3-(4-butylphenyl)-1-methyl-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 9215616
3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 100657764

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea?
The IUPAC name of 1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea (CID 55695530) is 1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea.
What is the SMILES notation for 1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea?
The canonical SMILES for 1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea is CC(c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea?
The InChIKey is WQELAQXRLCFQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-12(13-4-8-16(9-5-13)27(18,24)25)20(2)17(21)19-14-6-10-15(11-7-14)26(3,22)23/h4-12H,1-3H3,(H,19,21)(H2,18,24,25).
What are the key properties of 1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea?
1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea has a molecular weight of 411.51 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylsulfonylphenyl)-1-[1-(4-sulfamoylphenyl)ethyl]urea is sourced from PubChem (CID 55695530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).