1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea

C21H26ClN3O3S — CID 50822683

IUPAC1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
SMILESCc1ccc(S(=O)(=O)N2CCC(CCNC(=O)Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-16-6-8-18(9-7-16)29(27,28)25-14-11-17(12-15-25)10-13-23-21(26)24-20-5-3-2-4-19(20)22/h2-9,17H,10-15H2,1H3,(H2,23,24,26)
InChIKeyHOPIXTGCTLLIQG-UHFFFAOYSA-N
MW435.98 g/mol
LogP4.26
Rot. Bonds6

About 1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea

1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea (PubChem CID 50822683) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
PubChem CID50822683
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
SMILESCc1ccc(S(=O)(=O)N2CCC(CCNC(=O)Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-16-6-8-18(9-7-16)29(27,28)25-14-11-17(12-15-25)10-13-23-21(26)24-20-5-3-2-4-19(20)22/h2-9,17H,10-15H2,1H3,(H2,23,24,26)
InChIKeyHOPIXTGCTLLIQG-UHFFFAOYSA-N
XLogP4.26
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenyl-3-(2-(4-sulfamoylphenyl)ethyl)urea
CID 4229592
Benzenesulfonamide, 4-[[[(phenylamino)carbonyl]amino]methyl]-
CID 10614528
1-(4-Chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083
1-(3,4-Dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 2242987
1-[4-Chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 60446869
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[(4-sulfamoylphenyl)methyl]urea
CID 127573780
N-benzyl-2-[2-chloro(phenylsulfonyl)anilino]acetamide
CID 1203977
1-[Amino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea
CID 9818654
1-[(3-Fluorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 56928663
N-[(2-Fluorophenyl)methyl]-N'-[4-(piperidine-1-sulfonyl)phenyl]urea
CID 66610017
1-[(4-Fluorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 66610805
1-Benzyl-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 66611088

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea (CID 50822683) is 1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea is Cc1ccc(S(=O)(=O)N2CCC(CCNC(=O)Nc3ccccc3Cl)CC2)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
The InChIKey is HOPIXTGCTLLIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-16-6-8-18(9-7-16)29(27,28)25-14-11-17(12-15-25)10-13-23-21(26)24-20-5-3-2-4-19(20)22/h2-9,17H,10-15H2,1H3,(H2,23,24,26).
What are the key properties of 1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea has a molecular weight of 435.98 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea is sourced from PubChem (CID 50822683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).