N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide

C20H20N6O4S3 — CID 67347329

IUPACN-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc4sc(C)nc4c3)ncn2)c1
InChIInChI=1S/C20H20N6O4S3/c1-12-24-15-8-13(4-6-17(15)31-12)25-19-10-20(23-11-22-19)26-16-9-14(33(29,30)21-2)5-7-18(16)32(3,27)28/h4-11,21H,1-3H3,(H2,22,23,25,26)
InChIKeyGEHJGIGQVQARHA-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.19
Rot. Bonds7

About N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide

N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide (PubChem CID 67347329) has the molecular formula C20H20N6O4S3 and a molecular weight of 504.62 g/mol. Its IUPAC name is N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide
PubChem CID67347329
Molecular FormulaC20H20N6O4S3
Molecular Weight504.62 g/mol
Exact Mass504.07
IUPAC NameN-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc4sc(C)nc4c3)ncn2)c1
InChIInChI=1S/C20H20N6O4S3/c1-12-24-15-8-13(4-6-17(15)31-12)25-19-10-20(23-11-22-19)26-16-9-14(33(29,30)21-2)5-7-18(16)32(3,27)28/h4-11,21H,1-3H3,(H2,22,23,25,26)
InChIKeyGEHJGIGQVQARHA-UHFFFAOYSA-N
XLogP3.19
TPSA143.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide (CID 67347329) is N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide is CNS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc4sc(C)nc4c3)ncn2)c1.
What is the InChIKey of N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is GEHJGIGQVQARHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S3/c1-12-24-15-8-13(4-6-17(15)31-12)25-19-10-20(23-11-22-19)26-16-9-14(33(29,30)21-2)5-7-18(16)32(3,27)28/h4-11,21H,1-3H3,(H2,22,23,25,26).
What are the key properties of N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide?
N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 504.62 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 67347329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).