N-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C18H20N6O4S2 — CID 53328969

IUPACN-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(S(=O)(=O)NC)c3)ncn2)c1
InChIInChI=1S/C18H20N6O4S2/c1-19-29(25,26)15-7-3-5-13(9-15)23-17-11-18(22-12-21-17)24-14-6-4-8-16(10-14)30(27,28)20-2/h3-12,19-20H,1-2H3,(H2,21,22,23,24)
InChIKeyQWZZLPLERLAQAL-UHFFFAOYSA-N
MW448.53 g/mol
LogP1.78
Rot. Bonds8

About N-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 53328969) has the molecular formula C18H20N6O4S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID53328969
Molecular FormulaC18H20N6O4S2
Molecular Weight448.53 g/mol
Exact Mass448.10
IUPAC NameN-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(S(=O)(=O)NC)c3)ncn2)c1
InChIInChI=1S/C18H20N6O4S2/c1-19-29(25,26)15-7-3-5-13(9-15)23-17-11-18(22-12-21-17)24-14-6-4-8-16(10-14)30(27,28)20-2/h3-12,19-20H,1-2H3,(H2,21,22,23,24)
InChIKeyQWZZLPLERLAQAL-UHFFFAOYSA-N
XLogP1.78
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 53328969) is N-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(S(=O)(=O)NC)c3)ncn2)c1.
What is the InChIKey of N-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is QWZZLPLERLAQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S2/c1-19-29(25,26)15-7-3-5-13(9-15)23-17-11-18(22-12-21-17)24-14-6-4-8-16(10-14)30(27,28)20-2/h3-12,19-20H,1-2H3,(H2,21,22,23,24).
What are the key properties of N-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 448.53 g/mol, XLogP of 1.78, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 53328969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).