3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide

C17H17N3O5S3 — CID 16805736

IUPAC3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1
InChIInChI=1S/C17H17N3O5S3/c1-11-2-4-12(5-3-11)27(22,23)9-8-16(21)20-17-19-14-7-6-13(28(18,24)25)10-15(14)26-17/h2-7,10H,8-9H2,1H3,(H2,18,24,25)(H,19,20,21)
InChIKeySLFGCJRWADMCJZ-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.05
Rot. Bonds6

About 3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide

3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 16805736) has the molecular formula C17H17N3O5S3 and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID16805736
Molecular FormulaC17H17N3O5S3
Molecular Weight439.54 g/mol
Exact Mass439.03
IUPAC Name3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1
InChIInChI=1S/C17H17N3O5S3/c1-11-2-4-12(5-3-11)27(22,23)9-8-16(21)20-17-19-14-7-6-13(28(18,24)25)10-15(14)26-17/h2-7,10H,8-9H2,1H3,(H2,18,24,25)(H,19,20,21)
InChIKeySLFGCJRWADMCJZ-UHFFFAOYSA-N
XLogP2.05
TPSA136.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide
CID 41233025
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524891
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615141
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 7544182
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7543712
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7254203
3-(benzenesulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 6484634
2-(2-methyl-1,3-thiazol-4-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide
CID 23611468
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976
3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 18076696
3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 41323629
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7544287

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide (CID 16805736) is 3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide is Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is SLFGCJRWADMCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S3/c1-11-2-4-12(5-3-11)27(22,23)9-8-16(21)20-17-19-14-7-6-13(28(18,24)25)10-15(14)26-17/h2-7,10H,8-9H2,1H3,(H2,18,24,25)(H,19,20,21).
What are the key properties of 3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide?
3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 439.54 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16805736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).