3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide

C18H18N6O2S2 — CID 66768000

IUPAC3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide
SMILESCc1[nH]nc(N)c1-c1nc2ccc(CNc3cccc(S(N)(=O)=O)c3)cc2s1
InChIInChI=1S/C18H18N6O2S2/c1-10-16(17(19)24-23-10)18-22-14-6-5-11(7-15(14)27-18)9-21-12-3-2-4-13(8-12)28(20,25)26/h2-8,21H,9H2,1H3,(H3,19,23,24)(H2,20,25,26)
InChIKeyVJFIYDBGQUIIMI-UHFFFAOYSA-N
MW414.52 g/mol
LogP2.84
Rot. Bonds5

About 3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide

3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide (PubChem CID 66768000) has the molecular formula C18H18N6O2S2 and a molecular weight of 414.52 g/mol. Its IUPAC name is 3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide
PubChem CID66768000
Molecular FormulaC18H18N6O2S2
Molecular Weight414.52 g/mol
Exact Mass414.09
IUPAC Name3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide
SMILESCc1[nH]nc(N)c1-c1nc2ccc(CNc3cccc(S(N)(=O)=O)c3)cc2s1
InChIInChI=1S/C18H18N6O2S2/c1-10-16(17(19)24-23-10)18-22-14-6-5-11(7-15(14)27-18)9-21-12-3-2-4-13(8-12)28(20,25)26/h2-8,21H,9H2,1H3,(H3,19,23,24)(H2,20,25,26)
InChIKeyVJFIYDBGQUIIMI-UHFFFAOYSA-N
XLogP2.84
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide?
The IUPAC name of 3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide (CID 66768000) is 3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide.
What is the SMILES notation for 3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide?
The canonical SMILES for 3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide is Cc1[nH]nc(N)c1-c1nc2ccc(CNc3cccc(S(N)(=O)=O)c3)cc2s1.
What is the InChIKey of 3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide?
The InChIKey is VJFIYDBGQUIIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S2/c1-10-16(17(19)24-23-10)18-22-14-6-5-11(7-15(14)27-18)9-21-12-3-2-4-13(8-12)28(20,25)26/h2-8,21H,9H2,1H3,(H3,19,23,24)(H2,20,25,26).
What are the key properties of 3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide?
3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide has a molecular weight of 414.52 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]methylamino]benzenesulfonamide is sourced from PubChem (CID 66768000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).