2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide

C26H26Br2N2O4S — CID 166348204

IUPAC2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cc(Br)ccc4Br)cc3)CC2)c1C
InChIInChI=1S/C26H26Br2N2O4S/c1-17-4-3-5-22(18(17)2)26(32)12-14-30(15-13-26)25(31)19-6-9-21(10-7-19)29-35(33,34)24-16-20(27)8-11-23(24)28/h3-11,16,29,32H,12-15H2,1-2H3
InChIKeyCHGGBMAIGCZMDA-UHFFFAOYSA-N
MW622.38 g/mol
LogP5.75
Rot. Bonds5

About 2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide

2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 166348204) has the molecular formula C26H26Br2N2O4S and a molecular weight of 622.38 g/mol. Its IUPAC name is 2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID166348204
Molecular FormulaC26H26Br2N2O4S
Molecular Weight622.38 g/mol
Exact Mass620.00
IUPAC Name2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cc(Br)ccc4Br)cc3)CC2)c1C
InChIInChI=1S/C26H26Br2N2O4S/c1-17-4-3-5-22(18(17)2)26(32)12-14-30(15-13-26)25(31)19-6-9-21(10-7-19)29-35(33,34)24-16-20(27)8-11-23(24)28/h3-11,16,29,32H,12-15H2,1-2H3
InChIKeyCHGGBMAIGCZMDA-UHFFFAOYSA-N
XLogP5.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.38
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibromo-N-[4-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 166347774
[4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone
CID 71873235
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]-2-(ethylideneamino)-3-methylbenzenesulfonamide
CID 123726146
1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 90418968
[4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(furan-2-yl)methanone
CID 86768608
2,5-dibromo-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
CID 64794052
N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90447659
N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-8-fluoroquinoxaline-5-sulfonamide
CID 78427898
N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 7908023
N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 134014781
N-[3-[(2,5-dibromophenyl)sulfonylamino]phenyl]acetamide
CID 26952572
N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 90447735

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide (CID 166348204) is 2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide is Cc1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cc(Br)ccc4Br)cc3)CC2)c1C.
What is the InChIKey of 2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is CHGGBMAIGCZMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Br2N2O4S/c1-17-4-3-5-22(18(17)2)26(32)12-14-30(15-13-26)25(31)19-6-9-21(10-7-19)29-35(33,34)24-16-20(27)8-11-23(24)28/h3-11,16,29,32H,12-15H2,1-2H3.
What are the key properties of 2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide?
2,5-dibromo-N-[4-[4-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 622.38 g/mol, XLogP of 5.75, 5 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-(2,3-dimethylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 166348204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).