3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C20H19N5O2S2 — CID 70977112

IUPAC3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1nc(NC(C)c2cccc(S(N)(=O)=O)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C20H19N5O2S2/c1-12(14-4-3-5-16(8-14)29(21,26)27)23-20-10-18(24-13(2)25-20)15-6-7-17-19(9-15)28-11-22-17/h3-12H,1-2H3,(H2,21,26,27)(H,23,24,25)
InChIKeyLCRVBJAOZOFZKB-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.88
Rot. Bonds5

About 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide

3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 70977112) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID70977112
Molecular FormulaC20H19N5O2S2
Molecular Weight425.54 g/mol
Exact Mass425.10
IUPAC Name3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1nc(NC(C)c2cccc(S(N)(=O)=O)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C20H19N5O2S2/c1-12(14-4-3-5-16(8-14)29(21,26)27)23-20-10-18(24-13(2)25-20)15-6-7-17-19(9-15)28-11-22-17/h3-12H,1-2H3,(H2,21,26,27)(H,23,24,25)
InChIKeyLCRVBJAOZOFZKB-UHFFFAOYSA-N
XLogP3.88
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 70977112) is 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide is Cc1nc(NC(C)c2cccc(S(N)(=O)=O)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is LCRVBJAOZOFZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-12(14-4-3-5-16(8-14)29(21,26)27)23-20-10-18(24-13(2)25-20)15-6-7-17-19(9-15)28-11-22-17/h3-12H,1-2H3,(H2,21,26,27)(H,23,24,25).
What are the key properties of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 425.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 70977112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).