N-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide

C25H20N2O3S3 — CID 90231674

IUPACN-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide
SMILESCc1ccc(-c2csc(Cc3cc(NS(=O)(=O)c4cccs4)c4ccccc4c3O)n2)cc1
InChIInChI=1S/C25H20N2O3S3/c1-16-8-10-17(11-9-16)22-15-32-23(26-22)14-18-13-21(19-5-2-3-6-20(19)25(18)28)27-33(29,30)24-7-4-12-31-24/h2-13,15,27-28H,14H2,1H3
InChIKeyHSLINGOQGWPFFX-UHFFFAOYSA-N
MW492.65 g/mol
LogP6.43
Rot. Bonds6

About N-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide

N-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide (PubChem CID 90231674) has the molecular formula C25H20N2O3S3 and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide
PubChem CID90231674
Molecular FormulaC25H20N2O3S3
Molecular Weight492.65 g/mol
Exact Mass492.06
IUPAC NameN-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide
SMILESCc1ccc(-c2csc(Cc3cc(NS(=O)(=O)c4cccs4)c4ccccc4c3O)n2)cc1
InChIInChI=1S/C25H20N2O3S3/c1-16-8-10-17(11-9-16)22-15-32-23(26-22)14-18-13-21(19-5-2-3-6-20(19)25(18)28)27-33(29,30)24-7-4-12-31-24/h2-13,15,27-28H,14H2,1H3
InChIKeyHSLINGOQGWPFFX-UHFFFAOYSA-N
XLogP6.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2359647
N-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)thiophene-2-sulfonamide
CID 46908186
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazole
CID 16566864
3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide
CID 91363626
N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]thiophene-2-sulfonamide
CID 90563140
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 25046956
N-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide
CID 137126428
N-(2-methoxy-3,5-dimethylphenyl)thiophene-2-sulfonamide
CID 110777538
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 55569595
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620126
N-(2-bromo-4-methylphenyl)thiophene-2-sulfonamide
CID 7939241
5-methyl-2-(thiophen-2-ylsulfonylamino)benzoic acid
CID 24693144

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide (CID 90231674) is N-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide is Cc1ccc(-c2csc(Cc3cc(NS(=O)(=O)c4cccs4)c4ccccc4c3O)n2)cc1.
What is the InChIKey of N-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide?
The InChIKey is HSLINGOQGWPFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S3/c1-16-8-10-17(11-9-16)22-15-32-23(26-22)14-18-13-21(19-5-2-3-6-20(19)25(18)28)27-33(29,30)24-7-4-12-31-24/h2-13,15,27-28H,14H2,1H3.
What are the key properties of N-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide?
N-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide has a molecular weight of 492.65 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 90231674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).