N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide

C23H22N2O3S3 — CID 4856227

IUPACN-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(Sc3nc4ccccc4s3)c(O)cc2C)c(C)c1
InChIInChI=1S/C23H22N2O3S3/c1-13-9-15(3)22(16(4)10-13)31(27,28)25-18-12-21(19(26)11-14(18)2)30-23-24-17-7-5-6-8-20(17)29-23/h5-12,25-26H,1-4H3
InChIKeyKMVAOCIXKBUYAU-UHFFFAOYSA-N
MW470.64 g/mol
LogP6.19
Rot. Bonds5

About N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide

N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 4856227) has the molecular formula C23H22N2O3S3 and a molecular weight of 470.64 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID4856227
Molecular FormulaC23H22N2O3S3
Molecular Weight470.64 g/mol
Exact Mass470.08
IUPAC NameN-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(Sc3nc4ccccc4s3)c(O)cc2C)c(C)c1
InChIInChI=1S/C23H22N2O3S3/c1-13-9-15(3)22(16(4)10-13)31(27,28)25-18-12-21(19(26)11-14(18)2)30-23-24-17-7-5-6-8-20(17)29-23/h5-12,25-26H,1-4H3
InChIKeyKMVAOCIXKBUYAU-UHFFFAOYSA-N
XLogP6.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 56.19
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-hydroxyphenyl]benzenesulfonamide
CID 6620635
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide
CID 1187092
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]-2,5-dimethoxybenzenesulfonamide
CID 58565683
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]quinoline-8-sulfonamide
CID 58565777
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-3-nitrobenzenesulfonamide
CID 4148341
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 46620299
2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
CID 15141994
4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde
CID 55238001
4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid
CID 81239156

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide (CID 4856227) is N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2cc(Sc3nc4ccccc4s3)c(O)cc2C)c(C)c1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is KMVAOCIXKBUYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S3/c1-13-9-15(3)22(16(4)10-13)31(27,28)25-18-12-21(19(26)11-14(18)2)30-23-24-17-7-5-6-8-20(17)29-23/h5-12,25-26H,1-4H3.
What are the key properties of N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide?
N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 470.64 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-2-methylphenyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 4856227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).