1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea

C21H26ClN3O3S — CID 42928242

IUPAC1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESCC(NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-16(18-7-9-19(22)10-8-18)24-21(26)23-15-17-5-11-20(12-6-17)29(27,28)25-13-3-2-4-14-25/h5-12,16H,2-4,13-15H2,1H3,(H2,23,24,26)
InChIKeyDWNJOYKHZZIYFX-UHFFFAOYSA-N
MW435.98 g/mol
LogP4.07
Rot. Bonds6

About 1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea

1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea (PubChem CID 42928242) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
PubChem CID42928242
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESCC(NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-16(18-7-9-19(22)10-8-18)24-21(26)23-15-17-5-11-20(12-6-17)29(27,28)25-13-3-2-4-14-25/h5-12,16H,2-4,13-15H2,1H3,(H2,23,24,26)
InChIKeyDWNJOYKHZZIYFX-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928204
1-(4-chlorophenyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]urea
CID 108782077
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-N'-propan-2-yloxamide
CID 17248838
1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928340
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 133162556
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-ethylphenyl)ethyl]piperidine-3-carboxamide
CID 100678013
1-[(4-chlorophenyl)methyl]-3-(1-phenylethyl)urea
CID 108899206
1-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]urea
CID 41219708
2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide
CID 55868135
N-[(1S)-1-(4-ethylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 51857370
N-[1-(4-chlorophenyl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55336180
(2R)-2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 119296233

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea (CID 42928242) is 1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea is CC(NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
The InChIKey is DWNJOYKHZZIYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-16(18-7-9-19(22)10-8-18)24-21(26)23-15-17-5-11-20(12-6-17)29(27,28)25-13-3-2-4-14-25/h5-12,16H,2-4,13-15H2,1H3,(H2,23,24,26).
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea has a molecular weight of 435.98 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 42928242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).