N-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide

C26H27BrN2O4S — CID 68943973

IUPACN-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide
SMILESCc1ccc(C(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)cc1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H27BrN2O4S/c1-19-7-8-21(17-24(19)28-34(32,33)18-20-5-3-2-4-6-20)25(30)29-15-13-26(31,14-16-29)22-9-11-23(27)12-10-22/h2-12,17,28,31H,13-16,18H2,1H3
InChIKeyVKSWTBZVVPWBDB-UHFFFAOYSA-N
MW543.48 g/mol
LogP4.82
Rot. Bonds6

About N-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide

N-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide (PubChem CID 68943973) has the molecular formula C26H27BrN2O4S and a molecular weight of 543.48 g/mol. Its IUPAC name is N-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide
PubChem CID68943973
Molecular FormulaC26H27BrN2O4S
Molecular Weight543.48 g/mol
Exact Mass542.09
IUPAC NameN-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide
SMILESCc1ccc(C(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)cc1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H27BrN2O4S/c1-19-7-8-21(17-24(19)28-34(32,33)18-20-5-3-2-4-6-20)25(30)29-15-13-26(31,14-16-29)22-9-11-23(27)12-10-22/h2-12,17,28,31H,13-16,18H2,1H3
InChIKeyVKSWTBZVVPWBDB-UHFFFAOYSA-N
XLogP4.82
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.48
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea
CID 25132744
benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide
CID 87727969
1-[5-[4-(4-cyanophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea
CID 25133415
N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide
CID 89194941
1-(3-benzamido-4-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251150
N-(5-chloro-2-methylphenyl)-1-phenylmethanesulfonamide
CID 788792
N-[4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
CID 68849773
N-(5-bromo-4-fluoro-2-methylphenyl)-1-phenylmethanesulfonamide
CID 107592640
N-(5-acetyl-2-methylphenyl)-1-(4-fluorophenyl)methanesulfonamide
CID 110604130
3-(carboxymethylsulfonylamino)-4-methylbenzoic acid
CID 43715539
N-(4-benzoylphenyl)-2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]acetamide
CID 22448009
[4-[(6-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
CID 152949798

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide (CID 68943973) is N-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide is Cc1ccc(C(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)cc1NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide?
The InChIKey is VKSWTBZVVPWBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O4S/c1-19-7-8-21(17-24(19)28-34(32,33)18-20-5-3-2-4-6-20)25(30)29-15-13-26(31,14-16-29)22-9-11-23(27)12-10-22/h2-12,17,28,31H,13-16,18H2,1H3.
What are the key properties of N-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide?
N-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide has a molecular weight of 543.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 68943973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).