3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide

C19H22N8O2S2 — CID 58976652

IUPAC3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1cccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)c1
InChIInChI=1S/C19H22N8O2S2/c1-26(2)11-10-21-31(28,29)14-7-5-6-13(12-14)22-18-24-17(20)27(25-18)19-23-15-8-3-4-9-16(15)30-19/h3-9,12,21H,10-11H2,1-2H3,(H3,20,22,24,25)
InChIKeyZXFSZTLXMLPOEA-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.04
Rot. Bonds8

About 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide

3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide (PubChem CID 58976652) has the molecular formula C19H22N8O2S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
PubChem CID58976652
Molecular FormulaC19H22N8O2S2
Molecular Weight458.57 g/mol
Exact Mass458.13
IUPAC Name3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1cccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)c1
InChIInChI=1S/C19H22N8O2S2/c1-26(2)11-10-21-31(28,29)14-7-5-6-13(12-14)22-18-24-17(20)27(25-18)19-23-15-8-3-4-9-16(15)30-19/h3-9,12,21H,10-11H2,1-2H3,(H3,20,22,24,25)
InChIKeyZXFSZTLXMLPOEA-UHFFFAOYSA-N
XLogP2.04
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide (CID 58976652) is 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide is CN(C)CCNS(=O)(=O)c1cccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)c1.
What is the InChIKey of 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The InChIKey is ZXFSZTLXMLPOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2S2/c1-26(2)11-10-21-31(28,29)14-7-5-6-13(12-14)22-18-24-17(20)27(25-18)19-23-15-8-3-4-9-16(15)30-19/h3-9,12,21H,10-11H2,1-2H3,(H3,20,22,24,25).
What are the key properties of 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide has a molecular weight of 458.57 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 58976652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).