1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea

C13H21N3O4S — CID 95186671

IUPAC1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea
SMILESCNS(=O)(=O)c1cccc([C@H](C)NC(=O)NCCOC)c1
InChIInChI=1S/C13H21N3O4S/c1-10(16-13(17)15-7-8-20-3)11-5-4-6-12(9-11)21(18,19)14-2/h4-6,9-10,14H,7-8H2,1-3H3,(H2,15,16,17)/t10-/m0/s1
InChIKeyVQBGRWOVQJLPQU-JTQLQIEISA-N
MW315.40 g/mol
LogP0.60
Rot. Bonds7

About 1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea

1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea (PubChem CID 95186671) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea
PubChem CID95186671
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea
SMILESCNS(=O)(=O)c1cccc([C@H](C)NC(=O)NCCOC)c1
InChIInChI=1S/C13H21N3O4S/c1-10(16-13(17)15-7-8-20-3)11-5-4-6-12(9-11)21(18,19)14-2/h4-6,9-10,14H,7-8H2,1-3H3,(H2,15,16,17)/t10-/m0/s1
InChIKeyVQBGRWOVQJLPQU-JTQLQIEISA-N
XLogP0.60
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid
CID 122000391
1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 95701553
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]propanamide
CID 119316352
methyl (2S)-2-[[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate
CID 124615830
methyl (2R)-2-[[(1R)-1-[3-(methylsulfamoyl)phenyl]ethyl]amino]propanoate
CID 124615833
3-(2-methoxyethylsulfamoyl)-N-[1-(3-sulfamoylphenyl)ethyl]benzamide
CID 55570733
N-[1-(3-chlorophenyl)ethyl]-3-(2-methoxyethylsulfamoyl)benzamide
CID 134045491
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]butanamide;hydrochloride
CID 119771237
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-3-phenylpropanamide;hydrochloride
CID 119951139
2-amino-2-methyl-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]propanamide;hydrochloride
CID 119316349
N-methyl-3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506750
N-[(1R)-1-[3-(methylsulfamoyl)phenyl]ethyl]azetidine-1-carboxamide
CID 95189601

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea (CID 95186671) is 1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea is CNS(=O)(=O)c1cccc([C@H](C)NC(=O)NCCOC)c1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea?
The InChIKey is VQBGRWOVQJLPQU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-10(16-13(17)15-7-8-20-3)11-5-4-6-12(9-11)21(18,19)14-2/h4-6,9-10,14H,7-8H2,1-3H3,(H2,15,16,17)/t10-/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea?
1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea has a molecular weight of 315.40 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea is sourced from PubChem (CID 95186671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).