2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide

C28H23N3O3S3 — CID 25038920

IUPAC2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide
SMILESO=C(CSc1nc2ccc(NS(=O)(=O)c3ccccc3)cc2s1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23N3O3S3/c32-26(30-27(20-10-4-1-5-11-20)21-12-6-2-7-13-21)19-35-28-29-24-17-16-22(18-25(24)36-28)31-37(33,34)23-14-8-3-9-15-23/h1-18,27,31H,19H2,(H,30,32)
InChIKeyZMGIHAQLGVWIFJ-UHFFFAOYSA-N
MW545.71 g/mol
LogP6.09
Rot. Bonds9

About 2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide

2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide (PubChem CID 25038920) has the molecular formula C28H23N3O3S3 and a molecular weight of 545.71 g/mol. Its IUPAC name is 2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide.

Molecular Properties

Compound Name2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide
PubChem CID25038920
Molecular FormulaC28H23N3O3S3
Molecular Weight545.71 g/mol
Exact Mass545.09
IUPAC Name2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide
SMILESO=C(CSc1nc2ccc(NS(=O)(=O)c3ccccc3)cc2s1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23N3O3S3/c32-26(30-27(20-10-4-1-5-11-20)21-12-6-2-7-13-21)19-35-28-29-24-17-16-22(18-25(24)36-28)31-37(33,34)23-14-8-3-9-15-23/h1-18,27,31H,19H2,(H,30,32)
InChIKeyZMGIHAQLGVWIFJ-UHFFFAOYSA-N
XLogP6.09
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide with MolForge

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Related Compounds

N-butan-2-yl-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 71843191
4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 124530269
(2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 126341422
N-[(2S)-butan-2-yl]-2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 98370985
(2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 126343898
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]benzenesulfonamide
CID 6620635
4-methyl-N-[2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 25044423
4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 2097266
4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 71843254
2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 71843206
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 46264207
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide?
The IUPAC name of 2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide (CID 25038920) is 2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide.
What is the SMILES notation for 2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide?
The canonical SMILES for 2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide is O=C(CSc1nc2ccc(NS(=O)(=O)c3ccccc3)cc2s1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide?
The InChIKey is ZMGIHAQLGVWIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S3/c32-26(30-27(20-10-4-1-5-11-20)21-12-6-2-7-13-21)19-35-28-29-24-17-16-22(18-25(24)36-28)31-37(33,34)23-14-8-3-9-15-23/h1-18,27,31H,19H2,(H,30,32).
What are the key properties of 2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide?
2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide has a molecular weight of 545.71 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide is sourced from PubChem (CID 25038920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).