N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide

C25H20N2O5S3 — CID 58565683

IUPACN-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2cc(Sc3nc4ccccc4s3)c(O)c3ccccc23)c1
InChIInChI=1S/C25H20N2O5S3/c1-31-15-11-12-20(32-2)23(13-15)35(29,30)27-19-14-22(24(28)17-8-4-3-7-16(17)19)34-25-26-18-9-5-6-10-21(18)33-25/h3-14,27-28H,1-2H3
InChIKeyZWLNAOXWQLQPDF-UHFFFAOYSA-N
MW524.65 g/mol
LogP6.12
Rot. Bonds7

About N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide

N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 58565683) has the molecular formula C25H20N2O5S3 and a molecular weight of 524.65 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide
PubChem CID58565683
Molecular FormulaC25H20N2O5S3
Molecular Weight524.65 g/mol
Exact Mass524.05
IUPAC NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2cc(Sc3nc4ccccc4s3)c(O)c3ccccc23)c1
InChIInChI=1S/C25H20N2O5S3/c1-31-15-11-12-20(32-2)23(13-15)35(29,30)27-19-14-22(24(28)17-8-4-3-7-16(17)19)34-25-26-18-9-5-6-10-21(18)33-25/h3-14,27-28H,1-2H3
InChIKeyZWLNAOXWQLQPDF-UHFFFAOYSA-N
XLogP6.12
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-3-methoxybenzenesulfonamide
CID 58565818
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide
CID 58565676
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide
CID 58565777
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 58565488
N-(3-chloro-4-hydroxynaphthalen-1-yl)-2,5-dimethoxybenzenesulfonamide
CID 58565637
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-3-nitrobenzenesulfonamide
CID 4148341
2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
CID 15141994
N-[3-(2,3-dihydro-1H-1,2,4-triazol-5-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 143906891
N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide
CID 4856227
N-(2-aminophenyl)-2,5-dimethoxybenzenesulfonamide
CID 43605524
N-(2H-benzotriazol-4-yl)-2,5-dimethoxybenzenesulfonamide
CID 110732213
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide
CID 1187092

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide (CID 58565683) is N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)Nc2cc(Sc3nc4ccccc4s3)c(O)c3ccccc23)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is ZWLNAOXWQLQPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S3/c1-31-15-11-12-20(32-2)23(13-15)35(29,30)27-19-14-22(24(28)17-8-4-3-7-16(17)19)34-25-26-18-9-5-6-10-21(18)33-25/h3-14,27-28H,1-2H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 524.65 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 58565683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).