4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C25H31N5O4S — CID 122297290

IUPAC4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCOCC4)nc(C)n3)cc2)cc1
InChIInChI=1S/C25H31N5O4S/c1-3-4-15-34-22-9-11-23(12-10-22)35(31,32)29-21-7-5-20(6-8-21)28-24-18-25(27-19(2)26-24)30-13-16-33-17-14-30/h5-12,18,29H,3-4,13-17H2,1-2H3,(H,26,27,28)
InChIKeyUDYKZVNPNOXYGQ-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.34
Rot. Bonds10

About 4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 122297290) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID122297290
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCOCC4)nc(C)n3)cc2)cc1
InChIInChI=1S/C25H31N5O4S/c1-3-4-15-34-22-9-11-23(12-10-22)35(31,32)29-21-7-5-20(6-8-21)28-24-18-25(27-19(2)26-24)30-13-16-33-17-14-30/h5-12,18,29H,3-4,13-17H2,1-2H3,(H,26,27,28)
InChIKeyUDYKZVNPNOXYGQ-UHFFFAOYSA-N
XLogP4.34
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297534
4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297616
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide
CID 46268131
3,5-difluoro-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297492
2,4,6-trimethyl-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 46268127
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122297508
4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297204
3,5-dimethyl-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,2-oxazole-4-sulfonamide
CID 50753147
2,4-dichloro-5-methyl-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297485
4-methoxy-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474850
4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075509
N-[5-[[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]-1,3-thiazol-2-yl]acetamide
CID 122297526

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 122297290) is 4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCOCC4)nc(C)n3)cc2)cc1.
What is the InChIKey of 4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is UDYKZVNPNOXYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-3-4-15-34-22-9-11-23(12-10-22)35(31,32)29-21-7-5-20(6-8-21)28-24-18-25(27-19(2)26-24)30-13-16-33-17-14-30/h5-12,18,29H,3-4,13-17H2,1-2H3,(H,26,27,28).
What are the key properties of 4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 497.62 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122297290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).