N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide

C21H18N2O3S3 — CID 1187092

IUPACN-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(Sc3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C21H18N2O3S3/c1-13-7-9-16(10-8-13)29(25,26)23-15-11-14(2)20(24)19(12-15)28-21-22-17-5-3-4-6-18(17)27-21/h3-12,23-24H,1-2H3
InChIKeyJZWUGBARYBOIMD-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.57
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide

N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide (PubChem CID 1187092) has the molecular formula C21H18N2O3S3 and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide
PubChem CID1187092
Molecular FormulaC21H18N2O3S3
Molecular Weight442.59 g/mol
Exact Mass442.05
IUPAC NameN-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(Sc3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C21H18N2O3S3/c1-13-7-9-16(10-8-13)29(25,26)23-15-11-14(2)20(24)19(12-15)28-21-22-17-5-3-4-6-18(17)27-21/h3-12,23-24H,1-2H3
InChIKeyJZWUGBARYBOIMD-UHFFFAOYSA-N
XLogP5.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.57
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-hydroxyphenyl]benzenesulfonamide
CID 6620635
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]propane-2-sulfonamide
CID 58565676
N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide
CID 4856227
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1299526
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]-3-nitrobenzenesulfonamide
CID 4148341
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 58565488
4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 124530269
4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 25044423
2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
CID 15141994
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 25391439
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 45354760

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide (CID 1187092) is N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(Sc3nc4ccccc4s3)c2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide?
The InChIKey is JZWUGBARYBOIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S3/c1-13-7-9-16(10-8-13)29(25,26)23-15-11-14(2)20(24)19(12-15)28-21-22-17-5-3-4-6-18(17)27-21/h3-12,23-24H,1-2H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide has a molecular weight of 442.59 g/mol, XLogP of 5.57, 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-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1187092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).