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

C19H17N5O4S — CID 10409351

IUPAC4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN1C(=O)COc2ccc(-c3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)cc21
InChIInChI=1S/C19H17N5O4S/c1-24-16-10-12(2-7-17(16)28-11-18(24)25)15-8-9-21-19(23-15)22-13-3-5-14(6-4-13)29(20,26)27/h2-10H,11H2,1H3,(H2,20,26,27)(H,21,22,23)
InChIKeyMONKLGUZQZAVIK-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.89
Rot. Bonds4

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

4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 10409351) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID10409351
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN1C(=O)COc2ccc(-c3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)cc21
InChIInChI=1S/C19H17N5O4S/c1-24-16-10-12(2-7-17(16)28-11-18(24)25)15-8-9-21-19(23-15)22-13-3-5-14(6-4-13)29(20,26)27/h2-10H,11H2,1H3,(H2,20,26,27)(H,21,22,23)
InChIKeyMONKLGUZQZAVIK-UHFFFAOYSA-N
XLogP1.89
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 10409351) is 4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide is CN1C(=O)COc2ccc(-c3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)cc21.
What is the InChIKey of 4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is MONKLGUZQZAVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-24-16-10-12(2-7-17(16)28-11-18(24)25)15-8-9-21-19(23-15)22-13-3-5-14(6-4-13)29(20,26)27/h2-10H,11H2,1H3,(H2,20,26,27)(H,21,22,23).
What are the key properties of 4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 411.44 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 10409351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).