2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide

C20H23N3O3S3 — CID 71843206

IUPAC2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCC(C)c1ccc(CNC(=O)CSc2nc3ccc(NS(C)(=O)=O)cc3s2)cc1
InChIInChI=1S/C20H23N3O3S3/c1-13(2)15-6-4-14(5-7-15)11-21-19(24)12-27-20-22-17-9-8-16(10-18(17)28-20)23-29(3,25)26/h4-10,13,23H,11-12H2,1-3H3,(H,21,24)
InChIKeyNOXAVJISWXBGFQ-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.20
Rot. Bonds8

About 2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide

2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide (PubChem CID 71843206) has the molecular formula C20H23N3O3S3 and a molecular weight of 449.62 g/mol. Its IUPAC name is 2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide
PubChem CID71843206
Molecular FormulaC20H23N3O3S3
Molecular Weight449.62 g/mol
Exact Mass449.09
IUPAC Name2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCC(C)c1ccc(CNC(=O)CSc2nc3ccc(NS(C)(=O)=O)cc3s2)cc1
InChIInChI=1S/C20H23N3O3S3/c1-13(2)15-6-4-14(5-7-15)11-21-19(24)12-27-20-22-17-9-8-16(10-18(17)28-20)23-29(3,25)26/h4-10,13,23H,11-12H2,1-3H3,(H,21,24)
InChIKeyNOXAVJISWXBGFQ-UHFFFAOYSA-N
XLogP4.20
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 98370985
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1252649
N-butan-2-yl-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 71843191
N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1290978
N-[(2,5-dimethylphenyl)methyl]-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 71830327
2-methyl-N-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 980090
N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269491
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854193
N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 71662396
2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide
CID 25038920
2-[[6-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 52942241

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The IUPAC name of 2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide (CID 71843206) is 2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide is CC(C)c1ccc(CNC(=O)CSc2nc3ccc(NS(C)(=O)=O)cc3s2)cc1.
What is the InChIKey of 2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The InChIKey is NOXAVJISWXBGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S3/c1-13(2)15-6-4-14(5-7-15)11-21-19(24)12-27-20-22-17-9-8-16(10-18(17)28-20)23-29(3,25)26/h4-10,13,23H,11-12H2,1-3H3,(H,21,24).
What are the key properties of 2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide?
2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide has a molecular weight of 449.62 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide is sourced from PubChem (CID 71843206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).