4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide

C20H23N3O3S2 — CID 8896882

IUPAC4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C20H23N3O3S2/c1-14-11-12-15(28(25,26)23(2)3)13-17(14)21-19(24)9-6-10-20-22-16-7-4-5-8-18(16)27-20/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,21,24)
InChIKeyZVQORVYPMIITBM-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.82
Rot. Bonds7

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

4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide (PubChem CID 8896882) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide
PubChem CID8896882
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C20H23N3O3S2/c1-14-11-12-15(28(25,26)23(2)3)13-17(14)21-19(24)9-6-10-20-22-16-7-4-5-8-18(16)27-20/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,21,24)
InChIKeyZVQORVYPMIITBM-UHFFFAOYSA-N
XLogP3.82
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)pentanamide
CID 40710369
5-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pentanamide
CID 9039379
methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate
CID 9378208
5-(1,3-benzothiazol-2-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)pentanamide
CID 55383684
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]butanamide
CID 16550836
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329
N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
CID 55492058
4-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 26290774
methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate
CID 55320459
4-(1,3-benzothiazol-2-yl)-N-[2-(difluoromethylsulfonyl)phenyl]butanamide
CID 55340208
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-phenylacetamide
CID 7689071
4-(1,3-benzothiazol-2-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 51151121

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide (CID 8896882) is 4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide?
The InChIKey is ZVQORVYPMIITBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-14-11-12-15(28(25,26)23(2)3)13-17(14)21-19(24)9-6-10-20-22-16-7-4-5-8-18(16)27-20/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,21,24).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide has a molecular weight of 417.56 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide is sourced from PubChem (CID 8896882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).