N-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide

C21H30N6O3S — CID 122294541

IUPACN-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCNc2nc(C)cc(N3CCCCC3)n2)c(C)c1
InChIInChI=1S/C21H30N6O3S/c1-15-13-18(25-17(3)28)7-8-19(15)31(29,30)23-10-9-22-21-24-16(2)14-20(26-21)27-11-5-4-6-12-27/h7-8,13-14,23H,4-6,9-12H2,1-3H3,(H,25,28)(H,22,24,26)
InChIKeyQTIFQXAKMDYZLY-UHFFFAOYSA-N
MW446.58 g/mol
LogP2.43
Rot. Bonds8

About N-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide

N-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide (PubChem CID 122294541) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide
PubChem CID122294541
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC NameN-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCNc2nc(C)cc(N3CCCCC3)n2)c(C)c1
InChIInChI=1S/C21H30N6O3S/c1-15-13-18(25-17(3)28)7-8-19(15)31(29,30)23-10-9-22-21-24-16(2)14-20(26-21)27-11-5-4-6-12-27/h7-8,13-14,23H,4-6,9-12H2,1-3H3,(H,25,28)(H,22,24,26)
InChIKeyQTIFQXAKMDYZLY-UHFFFAOYSA-N
XLogP2.43
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075374
N-[3-methyl-4-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]phenyl]acetamide
CID 122327735
N-[4-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethylsulfamoyl]-3-methylphenyl]acetamide
CID 122324763
2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295080
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propane-1-sulfonamide
CID 121075385
2-methoxy-5-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075469
5-chloro-2-methoxy-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122294543
2-[2-(dimethylsulfamoylamino)ethylamino]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 121075493
N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 122333189
4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295039
1,2-dimethyl-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122294548
1-(4-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
CID 122295053

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide (CID 122294541) is N-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NCCNc2nc(C)cc(N3CCCCC3)n2)c(C)c1.
What is the InChIKey of N-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide?
The InChIKey is QTIFQXAKMDYZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-15-13-18(25-17(3)28)7-8-19(15)31(29,30)23-10-9-22-21-24-16(2)14-20(26-21)27-11-5-4-6-12-27/h7-8,13-14,23H,4-6,9-12H2,1-3H3,(H,25,28)(H,22,24,26).
What are the key properties of N-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide?
N-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide has a molecular weight of 446.58 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 122294541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).