3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

C18H16N6O4S — CID 46852573

IUPAC3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C18H16N6O4S/c1-10-9-20-17(22-11-3-2-4-13(7-11)29(19,26)27)24-16(10)21-12-5-6-14-15(8-12)28-18(25)23-14/h2-9H,1H3,(H,23,25)(H2,19,26,27)(H2,20,21,22,24)
InChIKeyVHSKMAKWSMXFDY-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.35
Rot. Bonds5

About 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 46852573) has the molecular formula C18H16N6O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID46852573
Molecular FormulaC18H16N6O4S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC Name3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C18H16N6O4S/c1-10-9-20-17(22-11-3-2-4-13(7-11)29(19,26)27)24-16(10)21-12-5-6-14-15(8-12)28-18(25)23-14/h2-9H,1H3,(H,23,25)(H2,19,26,27)(H2,20,21,22,24)
InChIKeyVHSKMAKWSMXFDY-UHFFFAOYSA-N
XLogP2.35
TPSA156.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 46852573) is 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is VHSKMAKWSMXFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4S/c1-10-9-20-17(22-11-3-2-4-13(7-11)29(19,26)27)24-16(10)21-12-5-6-14-15(8-12)28-18(25)23-14/h2-9H,1H3,(H,23,25)(H2,19,26,27)(H2,20,21,22,24).
What are the key properties of 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 412.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 46852573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).