N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

C22H22N6O5S — CID 122297508

IUPACN-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C22H22N6O5S/c1-14-23-20(13-21(24-14)28-8-10-32-11-9-28)25-15-2-4-16(5-3-15)27-34(30,31)17-6-7-19-18(12-17)26-22(29)33-19/h2-7,12-13,27H,8-11H2,1H3,(H,26,29)(H,23,24,25)
InChIKeyWMSDUILNZARJNC-UHFFFAOYSA-N
MW482.52 g/mol
LogP2.60
Rot. Bonds6

About N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 122297508) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
PubChem CID122297508
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC NameN-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C22H22N6O5S/c1-14-23-20(13-21(24-14)28-8-10-32-11-9-28)25-15-2-4-16(5-3-15)27-34(30,31)17-6-7-19-18(12-17)26-22(29)33-19/h2-7,12-13,27H,8-11H2,1H3,(H,26,29)(H,23,24,25)
InChIKeyWMSDUILNZARJNC-UHFFFAOYSA-N
XLogP2.60
TPSA142.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122326193
5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122348847
4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297534
3,5-difluoro-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297492
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide
CID 46268131
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122294021
4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297290
2,4,6-trimethyl-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 46268127
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122309507
3,5-dimethyl-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-sulfonamide
CID 50753147
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122291966
2,4-dichloro-5-methyl-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297485

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (CID 122297508) is N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)cc2)cc(N2CCOCC2)n1.
What is the InChIKey of N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The InChIKey is WMSDUILNZARJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c1-14-23-20(13-21(24-14)28-8-10-32-11-9-28)25-15-2-4-16(5-3-15)27-34(30,31)17-6-7-19-18(12-17)26-22(29)33-19/h2-7,12-13,27H,8-11H2,1H3,(H,26,29)(H,23,24,25).
What are the key properties of N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 482.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122297508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).