3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

C19H29BrN4O3S — CID 10205608

IUPAC3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCN(c2cccc(Br)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H29BrN4O3S/c1-22(17-8-12-24(13-9-17)28(2,26)27)19(25)21-16-6-10-23(11-7-16)18-5-3-4-15(20)14-18/h3-5,14,16-17H,6-13H2,1-2H3,(H,21,25)
InChIKeyDPGHOYIMBHAKEW-UHFFFAOYSA-N
MW473.44 g/mol
LogP2.48
Rot. Bonds4

About 3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 10205608) has the molecular formula C19H29BrN4O3S and a molecular weight of 473.44 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID10205608
Molecular FormulaC19H29BrN4O3S
Molecular Weight473.44 g/mol
Exact Mass472.11
IUPAC Name3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCN(c2cccc(Br)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H29BrN4O3S/c1-22(17-8-12-24(13-9-17)28(2,26)27)19(25)21-16-6-10-23(11-7-16)18-5-3-4-15(20)14-18/h3-5,14,16-17H,6-13H2,1-2H3,(H,21,25)
InChIKeyDPGHOYIMBHAKEW-UHFFFAOYSA-N
XLogP2.48
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(3-Fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10112368
3-[1-(3,5-Difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10181110
3-[1-(3,5-Difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
CID 10275303
1-Methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea
CID 20610104
3-[1-(2-Fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 20610110
3-[1-(3,4-Difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 20610111
3-[1-(4-Bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 20610117
3-[1-(4-Fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 20610119
N-(3-bromophenyl)-N'-[2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 15989532
N-(3-bromophenyl)-4-(piperidin-1-ylmethyl)piperidine-1-carboxamide
CID 16021104
3-(1-Acetylpiperidin-4-YL)-1-(3-bromophenyl)-3-(propan-2-YL)urea
CID 22510691
3-[1-(2-Fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-lambda6-sulfanyl)piperidin-4-yl]-1-methylurea
CID 142209237

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 10205608) is 3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is CN(C(=O)NC1CCN(c2cccc(Br)c2)CC1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is DPGHOYIMBHAKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O3S/c1-22(17-8-12-24(13-9-17)28(2,26)27)19(25)21-16-6-10-23(11-7-16)18-5-3-4-15(20)14-18/h3-5,14,16-17H,6-13H2,1-2H3,(H,21,25).
What are the key properties of 3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 473.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 10205608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).