3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide

C17H16N2O3S2 — CID 7189631

IUPAC3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1nc2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2s1
InChIInChI=1S/C17H16N2O3S2/c1-12-18-15-8-7-13(11-16(15)23-12)19-17(20)9-10-24(21,22)14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyGTBJYPBFAQHHKS-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.41
Rot. Bonds5

About 3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide

3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 7189631) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
PubChem CID7189631
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
SMILESCc1nc2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2s1
InChIInChI=1S/C17H16N2O3S2/c1-12-18-15-8-7-13(11-16(15)23-12)19-17(20)9-10-24(21,22)14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyGTBJYPBFAQHHKS-UHFFFAOYSA-N
XLogP3.41
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-Methyl-6-benzothiazolyl)acetamide
CID 596481
N-[4-(1,3-benzothiazol-2-ylsulfamoyl)phenyl]acetamide
CID 541218
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
CID 726754
Methyl 2-(6-aminobenzothiazol-2-ylthio)acetate
CID 760825
5-Ethyl-6-methyl-3-((2-benzothiazolyl)ethyl)-2-pyridinone
CID 453438
1-(ethanesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187404
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(propane-2-sulfonyl)piperidine-4-carboxamide
CID 25188226
N-(2-Sulfamoyl-1,3-benzothiazol-6-yl)perfluorononanamide
CID 10842208
N-(2-methyl-1,3-benzothiazol-6-yl)-2-phenylsulfanylacetamide
CID 2529752
2,6-difluoro-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 8603518
N-(2-methyl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
CID 9166008
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide (CID 7189631) is 3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide is Cc1nc2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2s1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is GTBJYPBFAQHHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-12-18-15-8-7-13(11-16(15)23-12)19-17(20)9-10-24(21,22)14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,19,20).
What are the key properties of 3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide?
3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 360.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 7189631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).