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

C21H31N5O4S — CID 121075509

IUPAC4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCCNc2nc(C)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H31N5O4S/c1-3-4-13-30-18-5-7-19(8-6-18)31(27,28)23-10-9-22-21-24-17(2)16-20(25-21)26-11-14-29-15-12-26/h5-8,16,23H,3-4,9-15H2,1-2H3,(H,22,24,25)
InChIKeyRFEBYEMFPCAYTM-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.19
Rot. Bonds11

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

4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide (PubChem CID 121075509) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is 4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
PubChem CID121075509
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC Name4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCCNc2nc(C)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H31N5O4S/c1-3-4-13-30-18-5-7-19(8-6-18)31(27,28)23-10-9-22-21-24-17(2)16-20(25-21)26-11-14-29-15-12-26/h5-8,16,23H,3-4,9-15H2,1-2H3,(H,22,24,25)
InChIKeyRFEBYEMFPCAYTM-UHFFFAOYSA-N
XLogP2.19
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.19
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-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075504
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]butane-1-sulfonamide
CID 121075534
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-4-pentoxybenzamide
CID 122295213
3-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075503
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]ethanesulfonamide
CID 121075524
N-[2-(4-methoxyphenoxy)ethyl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine
CID 112912114
4-butoxy-N-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 72718397
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]cyclopropanesulfonamide
CID 122295284
4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295039
4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297290
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295069
N-[3-(4-morpholin-4-ylphenyl)propyl]-4-propoxybenzenesulfonamide
CID 16891041

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide (CID 121075509) is 4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)NCCNc2nc(C)cc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is RFEBYEMFPCAYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-3-4-13-30-18-5-7-19(8-6-18)31(27,28)23-10-9-22-21-24-17(2)16-20(25-21)26-11-14-29-15-12-26/h5-8,16,23H,3-4,9-15H2,1-2H3,(H,22,24,25).
What are the key properties of 4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 449.58 g/mol, XLogP of 2.19, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 121075509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).