6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide

C14H15N4O2S2+ — CID 8568042

IUPAC6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide
SMILESCN(Cc1nc2ccccc2s1)c1ccc(S(N)(=O)=O)c[nH+]1
InChIInChI=1S/C14H14N4O2S2/c1-18(13-7-6-10(8-16-13)22(15,19)20)9-14-17-11-4-2-3-5-12(11)21-14/h2-8H,9H2,1H3,(H2,15,19,20)/p+1
InChIKeySSHHQHZBPKUIIF-UHFFFAOYSA-O
MW335.43 g/mol
LogP1.39
Rot. Bonds4

About 6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide

6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide (PubChem CID 8568042) has the molecular formula C14H15N4O2S2+ and a molecular weight of 335.43 g/mol. Its IUPAC name is 6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound Name6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide
PubChem CID8568042
Molecular FormulaC14H15N4O2S2+
Molecular Weight335.43 g/mol
Exact Mass335.06
IUPAC Name6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide
SMILESCN(Cc1nc2ccccc2s1)c1ccc(S(N)(=O)=O)c[nH+]1
InChIInChI=1S/C14H14N4O2S2/c1-18(13-7-6-10(8-16-13)22(15,19)20)9-14-17-11-4-2-3-5-12(11)21-14/h2-8H,9H2,1H3,(H2,15,19,20)/p+1
InChIKeySSHHQHZBPKUIIF-UHFFFAOYSA-O
XLogP1.39
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 8568016
N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinolin-1-ium-2-amine
CID 8567991
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 9189850
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-diethylpyridine-3-sulfonamide
CID 8568025
N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide
CID 9189865
1,3-benzothiazol-2-ylmethanesulfonamide
CID 79818870
1-(1,3-benzothiazol-2-ylmethyl)-2,3-dihydroindole-6-sulfonamide
CID 56792914
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 81492934
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 78817666
N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinoxalin-2-amine
CID 33373467

Frequently Asked Questions

What is the IUPAC name of 6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide?
The IUPAC name of 6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide (CID 8568042) is 6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide.
What is the SMILES notation for 6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide?
The canonical SMILES for 6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide is CN(Cc1nc2ccccc2s1)c1ccc(S(N)(=O)=O)c[nH+]1.
What is the InChIKey of 6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide?
The InChIKey is SSHHQHZBPKUIIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N4O2S2/c1-18(13-7-6-10(8-16-13)22(15,19)20)9-14-17-11-4-2-3-5-12(11)21-14/h2-8H,9H2,1H3,(H2,15,19,20)/p+1.
What are the key properties of 6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide?
6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide has a molecular weight of 335.43 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]pyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 8568042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).