N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

C24H22N4O4S2 — CID 90447735

IUPACN-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C24H22N4O4S2/c29-23(28-15-13-24(30,14-16-28)18-5-2-1-3-6-18)17-9-11-19(12-10-17)27-34(31,32)21-8-4-7-20-22(21)26-33-25-20/h1-12,27,30H,13-16H2
InChIKeyIHIBDJVQVUKYMW-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.62
Rot. Bonds5

About N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 90447735) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID90447735
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC NameN-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C24H22N4O4S2/c29-23(28-15-13-24(30,14-16-28)18-5-2-1-3-6-18)17-9-11-19(12-10-17)27-34(31,32)21-8-4-7-20-22(21)26-33-25-20/h1-12,27,30H,13-16H2
InChIKeyIHIBDJVQVUKYMW-UHFFFAOYSA-N
XLogP3.62
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3621069
N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 86296511
[3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid
CID 174762281
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)phenyl]-3-cyclopropylurea
CID 46534987
N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
CID 140701366
N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11353036
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22773871
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
1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 90418968
N-[4-[4-hydroxy-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419038
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418920

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 90447735) is N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1)N1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is IHIBDJVQVUKYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c29-23(28-15-13-24(30,14-16-28)18-5-2-1-3-6-18)17-9-11-19(12-10-17)27-34(31,32)21-8-4-7-20-22(21)26-33-25-20/h1-12,27,30H,13-16H2.
What are the key properties of N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 494.60 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 90447735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).