N-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide

C16H14IN3O3S — CID 171618025

IUPACN-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(O)c(-n3cc(I)cn3)c2)cc1
InChIInChI=1S/C16H14IN3O3S/c1-11-2-5-14(6-3-11)24(22,23)19-13-4-7-16(21)15(8-13)20-10-12(17)9-18-20/h2-10,19,21H,1H3
InChIKeyPAWRYQCNRUMXSD-UHFFFAOYSA-N
MW455.28 g/mol
LogP3.29
Rot. Bonds4

About N-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide

N-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 171618025) has the molecular formula C16H14IN3O3S and a molecular weight of 455.28 g/mol. Its IUPAC name is N-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide
PubChem CID171618025
Molecular FormulaC16H14IN3O3S
Molecular Weight455.28 g/mol
Exact Mass454.98
IUPAC NameN-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(O)c(-n3cc(I)cn3)c2)cc1
InChIInChI=1S/C16H14IN3O3S/c1-11-2-5-14(6-3-11)24(22,23)19-13-4-7-16(21)15(8-13)20-10-12(17)9-18-20/h2-10,19,21H,1H3
InChIKeyPAWRYQCNRUMXSD-UHFFFAOYSA-N
XLogP3.29
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.28
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169372186
N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 800852
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
N-(4-iodo-3-methylphenyl)-4-methylbenzenesulfonamide
CID 86078083
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740
4-[(4-methylphenyl)sulfamoyl]-N-(1-phenylpyrazol-4-yl)benzamide
CID 47081142
N-(1,3-dimethylindol-6-yl)-4-methylbenzenesulfonamide
CID 169371827
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
[2-fluoro-5-[(4-methylphenyl)sulfonylamino]phenyl]boronic acid
CID 169371107
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 94841476
4-methyl-N-(6-methyl-3-pyridinyl)benzenesulfonamide
CID 84581619
N-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]-4-methylbenzenesulfonamide
CID 169372198

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide (CID 171618025) is N-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(O)c(-n3cc(I)cn3)c2)cc1.
What is the InChIKey of N-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is PAWRYQCNRUMXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3O3S/c1-11-2-5-14(6-3-11)24(22,23)19-13-4-7-16(21)15(8-13)20-10-12(17)9-18-20/h2-10,19,21H,1H3.
What are the key properties of N-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide?
N-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 455.28 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(4-iodopyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 171618025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).