1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea

C21H30N4O5S2 — CID 16608992

IUPAC1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H30N4O5S2/c1-5-25(6-2)32(29,30)20-12-10-18(11-13-20)16(3)23-21(26)22-15-17-8-7-9-19(14-17)24-31(4,27)28/h7-14,16,24H,5-6,15H2,1-4H3,(H2,22,23,26)
InChIKeyXLFHOZOPQXZJLY-UHFFFAOYSA-N
MW482.63 g/mol
LogP2.65
Rot. Bonds10

About 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea

1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea (PubChem CID 16608992) has the molecular formula C21H30N4O5S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea
PubChem CID16608992
Molecular FormulaC21H30N4O5S2
Molecular Weight482.63 g/mol
Exact Mass482.17
IUPAC Name1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H30N4O5S2/c1-5-25(6-2)32(29,30)20-12-10-18(11-13-20)16(3)23-21(26)22-15-17-8-7-9-19(14-17)24-31(4,27)28/h7-14,16,24H,5-6,15H2,1-4H3,(H2,22,23,26)
InChIKeyXLFHOZOPQXZJLY-UHFFFAOYSA-N
XLogP2.65
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 167918686
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride
CID 167918685
1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(1-naphthalen-2-ylethyl)urea
CID 46486352
1-[[3-(methanesulfonamido)phenyl]methyl]-3-[(1S)-1-(4-methylphenyl)propyl]urea
CID 41465212
1-ethyl-3-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]urea
CID 94196351
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
CID 52525151
1-[(4-bromothiophen-2-yl)methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
CID 55769812
1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 26249383
1-[[3-(methanesulfonamido)phenyl]methyl]-3-(3-methylbutyl)urea
CID 41465627
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,6-difluorobenzamide
CID 51151532
2-anilino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]acetamide
CID 119686819
1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 52535105

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea?
The IUPAC name of 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea (CID 16608992) is 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea.
What is the SMILES notation for 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea?
The canonical SMILES for 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea is CCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea?
The InChIKey is XLFHOZOPQXZJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S2/c1-5-25(6-2)32(29,30)20-12-10-18(11-13-20)16(3)23-21(26)22-15-17-8-7-9-19(14-17)24-31(4,27)28/h7-14,16,24H,5-6,15H2,1-4H3,(H2,22,23,26).
What are the key properties of 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea?
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea has a molecular weight of 482.63 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[[3-(methanesulfonamido)phenyl]methyl]urea is sourced from PubChem (CID 16608992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).