N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide

C22H19N3O3S3 — CID 20930931

IUPACN-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)CSc4ccccc4)cc3s2)cc1
InChIInChI=1S/C22H19N3O3S3/c1-15-7-10-18(11-8-15)31(27,28)25-22-24-19-12-9-16(13-20(19)30-22)23-21(26)14-29-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,23,26)(H,24,25)
InChIKeyUUNSTBPTULFKNZ-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.14
Rot. Bonds7

About N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide

N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide (PubChem CID 20930931) has the molecular formula C22H19N3O3S3 and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
PubChem CID20930931
Molecular FormulaC22H19N3O3S3
Molecular Weight469.61 g/mol
Exact Mass469.06
IUPAC NameN-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)CSc4ccccc4)cc3s2)cc1
InChIInChI=1S/C22H19N3O3S3/c1-15-7-10-18(11-8-15)31(27,28)25-22-24-19-12-9-16(13-20(19)30-22)23-21(26)14-29-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,23,26)(H,24,25)
InChIKeyUUNSTBPTULFKNZ-UHFFFAOYSA-N
XLogP5.14
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 20972687
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 46264207
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-phenylacetamide
CID 22776004
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide
CID 20931027
2-phenylsulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide
CID 7254675
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 46382534
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide
CID 46291162
1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382482
N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 163920324
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate
CID 46382497

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide (CID 20930931) is N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide is Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)CSc4ccccc4)cc3s2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide?
The InChIKey is UUNSTBPTULFKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S3/c1-15-7-10-18(11-8-15)31(27,28)25-22-24-19-12-9-16(13-20(19)30-22)23-21(26)14-29-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide?
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide has a molecular weight of 469.61 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 20930931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).