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

C22H29N3O3S2 — CID 50822763

IUPAC1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCCC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C22H29N3O3S2/c1-17-6-8-21(9-7-17)30(27,28)25-14-11-18(12-15-25)10-13-23-22(26)24-19-4-3-5-20(16-19)29-2/h3-9,16,18H,10-15H2,1-2H3,(H2,23,24,26)
InChIKeyXVYGLCDXSYFSDQ-UHFFFAOYSA-N
MW447.63 g/mol
LogP4.33
Rot. Bonds7

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

1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 50822763) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID50822763
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC Name1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCCC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C22H29N3O3S2/c1-17-6-8-21(9-7-17)30(27,28)25-14-11-18(12-15-25)10-13-23-22(26)24-19-4-3-5-20(16-19)29-2/h3-9,16,18H,10-15H2,1-2H3,(H2,23,24,26)
InChIKeyXVYGLCDXSYFSDQ-UHFFFAOYSA-N
XLogP4.33
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
CID 50822722
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 50822700
ethyl 3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethylcarbamoylamino]propanoate
CID 50822619
N-(3-methylsulfanylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26086762
(2S)-1-(4-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 95074289
1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea
CID 7280428
1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 23609187
ethyl 2-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethylcarbamoylamino]phenyl]acetate
CID 50822633
1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-3-(3-methylphenyl)urea
CID 18574346
1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 25041397
1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53489084
1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)urea
CID 110890355

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea (CID 50822763) is 1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NCCC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1.
What is the InChIKey of 1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is XVYGLCDXSYFSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c1-17-6-8-21(9-7-17)30(27,28)25-14-11-18(12-15-25)10-13-23-22(26)24-19-4-3-5-20(16-19)29-2/h3-9,16,18H,10-15H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea?
1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 447.63 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 50822763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).