1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea

C20H30BrN3O3S — CID 154851452

IUPAC1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea
SMILESCCS(=O)(=O)N1CCC(CNC(=O)NCC2(c3ccccc3Br)CCC2)CC1
InChIInChI=1S/C20H30BrN3O3S/c1-2-28(26,27)24-12-8-16(9-13-24)14-22-19(25)23-15-20(10-5-11-20)17-6-3-4-7-18(17)21/h3-4,6-7,16H,2,5,8-15H2,1H3,(H2,22,23,25)
InChIKeyRDZZNTCGSDPJNZ-UHFFFAOYSA-N
MW472.45 g/mol
LogP3.23
Rot. Bonds7

About 1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea

1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea (PubChem CID 154851452) has the molecular formula C20H30BrN3O3S and a molecular weight of 472.45 g/mol. Its IUPAC name is 1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea
PubChem CID154851452
Molecular FormulaC20H30BrN3O3S
Molecular Weight472.45 g/mol
Exact Mass471.12
IUPAC Name1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea
SMILESCCS(=O)(=O)N1CCC(CNC(=O)NCC2(c3ccccc3Br)CCC2)CC1
InChIInChI=1S/C20H30BrN3O3S/c1-2-28(26,27)24-12-8-16(9-13-24)14-22-19(25)23-15-20(10-5-11-20)17-6-3-4-7-18(17)21/h3-4,6-7,16H,2,5,8-15H2,1H3,(H2,22,23,25)
InChIKeyRDZZNTCGSDPJNZ-UHFFFAOYSA-N
XLogP3.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea?
The IUPAC name of 1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea (CID 154851452) is 1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea is CCS(=O)(=O)N1CCC(CNC(=O)NCC2(c3ccccc3Br)CCC2)CC1.
What is the InChIKey of 1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea?
The InChIKey is RDZZNTCGSDPJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O3S/c1-2-28(26,27)24-12-8-16(9-13-24)14-22-19(25)23-15-20(10-5-11-20)17-6-3-4-7-18(17)21/h3-4,6-7,16H,2,5,8-15H2,1H3,(H2,22,23,25).
What are the key properties of 1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea?
1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea has a molecular weight of 472.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 154851452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).