1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea

C19H22F3N3O3S — CID 95701553

IUPAC1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESCNS(=O)(=O)c1cccc([C@H](C)NC(=O)NCCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H22F3N3O3S/c1-13(15-4-3-5-17(12-15)29(27,28)23-2)25-18(26)24-11-10-14-6-8-16(9-7-14)19(20,21)22/h3-9,12-13,23H,10-11H2,1-2H3,(H2,24,25,26)/t13-/m0/s1
InChIKeyXEKPZZCESJQWQQ-ZDUSSCGKSA-N
MW429.46 g/mol
LogP3.22
Rot. Bonds7

About 1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea

1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 95701553) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is 1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID95701553
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Name1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESCNS(=O)(=O)c1cccc([C@H](C)NC(=O)NCCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H22F3N3O3S/c1-13(15-4-3-5-17(12-15)29(27,28)23-2)25-18(26)24-11-10-14-6-8-16(9-7-14)19(20,21)22/h3-9,12-13,23H,10-11H2,1-2H3,(H2,24,25,26)/t13-/m0/s1
InChIKeyXEKPZZCESJQWQQ-ZDUSSCGKSA-N
XLogP3.22
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea
CID 95186671
4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid
CID 122000391
3-(methylsulfamoyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 46449027
4-(methylsulfamoyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 27774274
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]propanamide
CID 119316352
(2R)-2-chloro-N-[2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]ethyl]propanamide
CID 95150741
2-amino-2-methyl-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]propanamide;hydrochloride
CID 119316349
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]butanamide;hydrochloride
CID 119771237
1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 27533694
3-chloro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 30329371
1-(1-hydroxybutan-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 110890023
N-[1-(4-tert-butylphenyl)ethyl]-3-(methylsulfamoyl)benzamide
CID 133231293

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea (CID 95701553) is 1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea is CNS(=O)(=O)c1cccc([C@H](C)NC(=O)NCCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is XEKPZZCESJQWQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22F3N3O3S/c1-13(15-4-3-5-17(12-15)29(27,28)23-2)25-18(26)24-11-10-14-6-8-16(9-7-14)19(20,21)22/h3-9,12-13,23H,10-11H2,1-2H3,(H2,24,25,26)/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 429.46 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 95701553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).