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

C24H26N6O5S — CID 10436363

IUPAC3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)c1
InChIInChI=1S/C24H26N6O5S/c25-36(32,33)19-3-1-2-18(15-19)27-24-26-7-6-20(28-24)17-4-5-22-21(14-17)30(23(31)16-35-22)9-8-29-10-12-34-13-11-29/h1-7,14-15H,8-13,16H2,(H2,25,32,33)(H,26,27,28)
InChIKeyMRWIHUKGPSXGIG-UHFFFAOYSA-N
MW510.58 g/mol
LogP1.59
Rot. Bonds7

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

3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 10436363) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID10436363
Molecular FormulaC24H26N6O5S
Molecular Weight510.58 g/mol
Exact Mass510.17
IUPAC Name3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)c1
InChIInChI=1S/C24H26N6O5S/c25-36(32,33)19-3-1-2-18(15-19)27-24-26-7-6-20(28-24)17-4-5-22-21(14-17)30(23(31)16-35-22)9-8-29-10-12-34-13-11-29/h1-7,14-15H,8-13,16H2,(H2,25,32,33)(H,26,27,28)
InChIKeyMRWIHUKGPSXGIG-UHFFFAOYSA-N
XLogP1.59
TPSA139.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 10436363) is 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(CCN3CCOCC3)C(=O)CO4)n2)c1.
What is the InChIKey of 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is MRWIHUKGPSXGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5S/c25-36(32,33)19-3-1-2-18(15-19)27-24-26-7-6-20(28-24)17-4-5-22-21(14-17)30(23(31)16-35-22)9-8-29-10-12-34-13-11-29/h1-7,14-15H,8-13,16H2,(H2,25,32,33)(H,26,27,28).
What are the key properties of 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 510.58 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 10436363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).