2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide

C18H25N5O3S — CID 122295080

IUPAC2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCCNc1nc(C)cc(N2CCCC2)n1
InChIInChI=1S/C18H25N5O3S/c1-14-13-17(23-11-5-6-12-23)22-18(21-14)19-9-10-20-27(24,25)16-8-4-3-7-15(16)26-2/h3-4,7-8,13,20H,5-6,9-12H2,1-2H3,(H,19,21,22)
InChIKeyFXFPGSDTCFLQSB-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.78
Rot. Bonds8

About 2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide

2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122295080) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
PubChem CID122295080
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCCNc1nc(C)cc(N2CCCC2)n1
InChIInChI=1S/C18H25N5O3S/c1-14-13-17(23-11-5-6-12-23)22-18(21-14)19-9-10-20-27(24,25)16-8-4-3-7-15(16)26-2/h3-4,7-8,13,20H,5-6,9-12H2,1-2H3,(H,19,21,22)
InChIKeyFXFPGSDTCFLQSB-UHFFFAOYSA-N
XLogP1.78
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122294053
2,4-dimethyl-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075374
N-[(2-methoxyphenyl)methyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112909254
2-methoxy-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 50945981
2-[2-(dimethylsulfamoylamino)ethylamino]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 121075493
4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295039
1-(2-fluorophenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
CID 122295051
1-(4-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
CID 122295053
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propane-1-sulfonamide
CID 121075385
1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
CID 122295030

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide (CID 122295080) is 2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide is COc1ccccc1S(=O)(=O)NCCNc1nc(C)cc(N2CCCC2)n1.
What is the InChIKey of 2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is FXFPGSDTCFLQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-14-13-17(23-11-5-6-12-23)22-18(21-14)19-9-10-20-27(24,25)16-8-4-3-7-15(16)26-2/h3-4,7-8,13,20H,5-6,9-12H2,1-2H3,(H,19,21,22).
What are the key properties of 2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 391.50 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122295080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).