N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide

C20H18N2O3S3 — CID 58565676

IUPACN-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12
InChIInChI=1S/C20H18N2O3S3/c1-12(2)28(24,25)22-16-11-18(19(23)14-8-4-3-7-13(14)16)27-20-21-15-9-5-6-10-17(15)26-20/h3-12,22-23H,1-2H3
InChIKeyMOAYNJPXELYSMZ-UHFFFAOYSA-N
MW430.58 g/mol
LogP5.46
Rot. Bonds5

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

N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide (PubChem CID 58565676) has the molecular formula C20H18N2O3S3 and a molecular weight of 430.58 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide
PubChem CID58565676
Molecular FormulaC20H18N2O3S3
Molecular Weight430.58 g/mol
Exact Mass430.05
IUPAC NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12
InChIInChI=1S/C20H18N2O3S3/c1-12(2)28(24,25)22-16-11-18(19(23)14-8-4-3-7-13(14)16)27-20-21-15-9-5-6-10-17(15)26-20/h3-12,22-23H,1-2H3
InChIKeyMOAYNJPXELYSMZ-UHFFFAOYSA-N
XLogP5.46
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 55.46
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-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 58565488
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]-2,5-dimethoxybenzenesulfonamide
CID 58565683
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]quinoline-8-sulfonamide
CID 58565777
2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
CID 15141994
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-3-nitrobenzenesulfonamide
CID 4148341
(3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide
CID 156749760
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide
CID 1187092
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide
CID 6620635
N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide
CID 4856227
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide (CID 58565676) is N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide?
The InChIKey is MOAYNJPXELYSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S3/c1-12(2)28(24,25)22-16-11-18(19(23)14-8-4-3-7-13(14)16)27-20-21-15-9-5-6-10-17(15)26-20/h3-12,22-23H,1-2H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide?
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide has a molecular weight of 430.58 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide is sourced from PubChem (CID 58565676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).