1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea

C28H30Cl3N3O4S — CID 167839292

IUPAC1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)c(NC(=O)NC2CCCC2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C28H30Cl3N3O4S/c1-3-34(4-2)39(36,37)21-13-15-27(38-20-11-9-19(29)10-12-20)26(17-21)33-28(35)32-25-7-5-6-22(25)18-8-14-23(30)24(31)16-18/h8-17,22,25H,3-7H2,1-2H3,(H2,32,33,35)
InChIKeyPCICEPBUPKFOSN-UHFFFAOYSA-N
MW610.99 g/mol
LogP7.93
Rot. Bonds9

About 1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea

1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea (PubChem CID 167839292) has the molecular formula C28H30Cl3N3O4S and a molecular weight of 610.99 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea
PubChem CID167839292
Molecular FormulaC28H30Cl3N3O4S
Molecular Weight610.99 g/mol
Exact Mass609.10
IUPAC Name1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)c(NC(=O)NC2CCCC2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C28H30Cl3N3O4S/c1-3-34(4-2)39(36,37)21-13-15-27(38-20-11-9-19(29)10-12-20)26(17-21)33-28(35)32-25-7-5-6-22(25)18-8-14-23(30)24(31)16-18/h8-17,22,25H,3-7H2,1-2H3,(H2,32,33,35)
InChIKeyPCICEPBUPKFOSN-UHFFFAOYSA-N
XLogP7.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.99
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-3-[5-(diethylsulfamoyl)-2-methoxyphenyl]urea
CID 2963637
N-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 55574853
2-(4-chlorophenoxy)-N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-2-methylpropanamide
CID 4881651
N-[5-(diethylsulfamoyl)-2-(4-fluorophenoxy)phenyl]-2-methylsulfanylpropanamide
CID 43077587
N-[5-(diethylsulfamoyl)-2-phenoxyphenyl]-1,1-dioxothiolane-3-carboxamide
CID 16566573
(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
CID 1330481
3-[5-(diethylsulfamoyl)-2-methoxyphenyl]-1,1-diethylurea
CID 17257281
(2S)-2-(azocan-1-yl)-N-[2-chloro-5-(diethylsulfamoyl)phenyl]propanamide
CID 8583559
5-chloro-N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-methoxybenzamide
CID 55343210
N-[5-(diethylsulfamoyl)-2-phenoxyphenyl]-2-methylsulfanylacetamide
CID 42997357
2-(2,5-dichloroanilino)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 24510593
N-[5-(diethylsulfamoyl)-2-phenoxyphenyl]-2-(2-nitrophenyl)acetamide
CID 42996302

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea?
The IUPAC name of 1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea (CID 167839292) is 1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea?
The canonical SMILES for 1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea is CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)c(NC(=O)NC2CCCC2c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea?
The InChIKey is PCICEPBUPKFOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3N3O4S/c1-3-34(4-2)39(36,37)21-13-15-27(38-20-11-9-19(29)10-12-20)26(17-21)33-28(35)32-25-7-5-6-22(25)18-8-14-23(30)24(31)16-18/h8-17,22,25H,3-7H2,1-2H3,(H2,32,33,35).
What are the key properties of 1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea?
1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea has a molecular weight of 610.99 g/mol, XLogP of 7.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-3-[2-(3,4-dichlorophenyl)cyclopentyl]urea is sourced from PubChem (CID 167839292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).