N-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate

C17H19ClN4O7S2 — CID 10767400

IUPACN-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate
SMILESCc1cc(C)[n+](CC(=O)Nc2ccc3nc(S(N)(=O)=O)sc3c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H18N4O3S2.ClHO4/c1-10-6-11(2)21(12(3)7-10)9-16(22)19-13-4-5-14-15(8-13)25-17(20-14)26(18,23)24;2-1(3,4)5/h4-8H,9H2,1-3H3,(H2-,18,19,22,23,24);(H,2,3,4,5)
InChIKeyNNUPFNNJFWVSBU-UHFFFAOYSA-N
MW490.95 g/mol
LogP-2.96
Rot. Bonds4

About N-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate

N-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate (PubChem CID 10767400) has the molecular formula C17H19ClN4O7S2 and a molecular weight of 490.95 g/mol. Its IUPAC name is N-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate.

Molecular Properties

Compound NameN-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate
PubChem CID10767400
Molecular FormulaC17H19ClN4O7S2
Molecular Weight490.95 g/mol
Exact Mass490.04
IUPAC NameN-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate
SMILESCc1cc(C)[n+](CC(=O)Nc2ccc3nc(S(N)(=O)=O)sc3c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H18N4O3S2.ClHO4/c1-10-6-11(2)21(12(3)7-10)9-16(22)19-13-4-5-14-15(8-13)25-17(20-14)26(18,23)24;2-1(3,4)5/h4-8H,9H2,1-3H3,(H2-,18,19,22,23,24);(H,2,3,4,5)
InChIKeyNNUPFNNJFWVSBU-UHFFFAOYSA-N
XLogP-2.96
TPSA198.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 5-2.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 1001148
(Carboxymethyl-{2-[carboxymethyl-(2-{carboxymethyl-[(2-sulfamoyl-benzothiazol-6-ylcarbamoyl)-methyl]-amino}-ethyl)-amino]-ethyl}-amino)-acetic acid
CID 11082579
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-methyl(methylsulfonyl)anilino]acetamide
CID 1001183
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[2-methyl(methylsulfonyl)anilino]acetamide
CID 1000962
N-[[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfamoyl]phenyl]methyl]acetamide
CID 2546709
N-(2-methyl-1,3-benzothiazol-6-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2549330
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 2621084
N-(2-methylbenzo[d]thiazol-6-yl)-2-tosylacetamide
CID 7254200
2-Amino-N-[(2-sulfamoyl-benzothiazol-6-ylcarbamoyl)-methyl]-acetamide
CID 10497552
2-Amino-N-(2-sulfamoyl-benzothiazol-6-yl)-acetamide
CID 10589291
2-Methylamino-N-(2-sulfamoyl-benzothiazol-6-yl)-acetamide
CID 10590334
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate
CID 10698477

Frequently Asked Questions

What is the IUPAC name of N-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
The IUPAC name of N-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate (CID 10767400) is N-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate.
What is the SMILES notation for N-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
The canonical SMILES for N-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate is Cc1cc(C)[n+](CC(=O)Nc2ccc3nc(S(N)(=O)=O)sc3c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of N-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
The InChIKey is NNUPFNNJFWVSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2.ClHO4/c1-10-6-11(2)21(12(3)7-10)9-16(22)19-13-4-5-14-15(8-13)25-17(20-14)26(18,23)24;2-1(3,4)5/h4-8H,9H2,1-3H3,(H2-,18,19,22,23,24);(H,2,3,4,5).
What are the key properties of N-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
N-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate has a molecular weight of 490.95 g/mol, XLogP of -2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-sulfamoyl-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate is sourced from PubChem (CID 10767400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).