4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide

C20H23N3O4S3 — CID 16550836

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C20H23N3O4S3/c1-23(2)30(25,26)14-10-11-17(27-3)16(13-14)21-19(24)9-6-12-28-20-22-15-7-4-5-8-18(15)29-20/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,21,24)
InChIKeyXRYWCORGUKILQO-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.07
Rot. Bonds9

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide (PubChem CID 16550836) has the molecular formula C20H23N3O4S3 and a molecular weight of 465.62 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide
PubChem CID16550836
Molecular FormulaC20H23N3O4S3
Molecular Weight465.62 g/mol
Exact Mass465.09
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C20H23N3O4S3/c1-23(2)30(25,26)14-10-11-17(27-3)16(13-14)21-19(24)9-6-12-28-20-22-15-7-4-5-8-18(15)29-20/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,21,24)
InChIKeyXRYWCORGUKILQO-UHFFFAOYSA-N
XLogP4.07
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 3978935
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 851293
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide
CID 4572568
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3,3-diphenylpropanamide
CID 26205505
4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide
CID 8896882
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-quinolin-2-ylsulfanylacetamide
CID 17421537
N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 4790820
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1-phenylethylamino)acetamide
CID 42913358
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-naphthalen-2-yloxyacetamide
CID 26205520
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 24524493
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide
CID 55892689
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]quinoline-2-carboxamide
CID 3265897

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide (CID 16550836) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide is COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCCSc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide?
The InChIKey is XRYWCORGUKILQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S3/c1-23(2)30(25,26)14-10-11-17(27-3)16(13-14)21-19(24)9-6-12-28-20-22-15-7-4-5-8-18(15)29-20/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,21,24).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide has a molecular weight of 465.62 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide is sourced from PubChem (CID 16550836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).