2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide

C26H26Br2N2O4S — CID 166347774

IUPAC2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cc(Br)ccc4Br)cc3)CC2)c1
InChIInChI=1S/C26H26Br2N2O4S/c1-18-3-2-4-19(15-18)17-26(32)11-13-30(14-12-26)25(31)20-5-8-22(9-6-20)29-35(33,34)24-16-21(27)7-10-23(24)28/h2-10,15-16,29,32H,11-14,17H2,1H3
InChIKeyDBXKEKMMVQJCNC-UHFFFAOYSA-N
MW622.38 g/mol
LogP5.53
Rot. Bonds6

About 2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide

2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 166347774) has the molecular formula C26H26Br2N2O4S and a molecular weight of 622.38 g/mol. Its IUPAC name is 2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID166347774
Molecular FormulaC26H26Br2N2O4S
Molecular Weight622.38 g/mol
Exact Mass620.00
IUPAC Name2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cc(Br)ccc4Br)cc3)CC2)c1
InChIInChI=1S/C26H26Br2N2O4S/c1-18-3-2-4-19(15-18)17-26(32)11-13-30(14-12-26)25(31)20-5-8-22(9-6-20)29-35(33,34)24-16-21(27)7-10-23(24)28/h2-10,15-16,29,32H,11-14,17H2,1H3
InChIKeyDBXKEKMMVQJCNC-UHFFFAOYSA-N
XLogP5.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.38
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 166348204
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
CID 123726146
N-(3-methylphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059175
1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 90418968
[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2S,3R)-2-methyloxan-3-yl]methanone
CID 129480128
[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 136539054
[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-[(2R,3R)-2-methyloxan-3-yl]methanone
CID 129480129
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418920
N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 7908023
N-[4-[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-7-sulfonamide
CID 90419831
N-[4-[4-hydroxy-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419038
N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridine-8-sulfonamide
CID 90447640

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide (CID 166347774) is 2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide is Cc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cc(Br)ccc4Br)cc3)CC2)c1.
What is the InChIKey of 2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is DBXKEKMMVQJCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Br2N2O4S/c1-18-3-2-4-19(15-18)17-26(32)11-13-30(14-12-26)25(31)20-5-8-22(9-6-20)29-35(33,34)24-16-21(27)7-10-23(24)28/h2-10,15-16,29,32H,11-14,17H2,1H3.
What are the key properties of 2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide?
2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 622.38 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 166347774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).