1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride

C21H29ClFN3O3S — CID 167918685

IUPAC1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)NCc2ccc(F)c(C)c2)cc1.Cl
InChIInChI=1S/C21H28FN3O3S.ClH/c1-5-25(6-2)29(27,28)19-10-8-18(9-11-19)16(4)24-21(26)23-14-17-7-12-20(22)15(3)13-17;/h7-13,16H,5-6,14H2,1-4H3,(H2,23,24,26);1H
InChIKeyIOONYUPPSZIPSN-UHFFFAOYSA-N
MW458.00 g/mol
LogP4.15
Rot. Bonds8

About 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride

1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride (PubChem CID 167918685) has the molecular formula C21H29ClFN3O3S and a molecular weight of 458.00 g/mol. Its IUPAC name is 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride
PubChem CID167918685
Molecular FormulaC21H29ClFN3O3S
Molecular Weight458.00 g/mol
Exact Mass457.16
IUPAC Name1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)NCc2ccc(F)c(C)c2)cc1.Cl
InChIInChI=1S/C21H28FN3O3S.ClH/c1-5-25(6-2)29(27,28)19-10-8-18(9-11-19)16(4)24-21(26)23-14-17-7-12-20(22)15(3)13-17;/h7-13,16H,5-6,14H2,1-4H3,(H2,23,24,26);1H
InChIKeyIOONYUPPSZIPSN-UHFFFAOYSA-N
XLogP4.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 167918686
1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 52535105
1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 86994750
1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(1-naphthalen-2-ylethyl)urea
CID 46486352
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea
CID 16608992
N,N-diethyl-4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 119121752
N-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-(3,4-dimethylphenyl)acetamide
CID 8802080
1-[(4-bromothiophen-2-yl)methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
CID 55769812
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,6-difluorobenzamide
CID 51151532
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
CID 52525151
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
CID 55741523
1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 26249383

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride?
The IUPAC name of 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride (CID 167918685) is 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride.
What is the SMILES notation for 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride?
The canonical SMILES for 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride is CCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)NCc2ccc(F)c(C)c2)cc1.Cl.
What is the InChIKey of 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride?
The InChIKey is IOONYUPPSZIPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S.ClH/c1-5-25(6-2)29(27,28)19-10-8-18(9-11-19)16(4)24-21(26)23-14-17-7-12-20(22)15(3)13-17;/h7-13,16H,5-6,14H2,1-4H3,(H2,23,24,26);1H.
What are the key properties of 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride?
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride has a molecular weight of 458.00 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride is sourced from PubChem (CID 167918685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).