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

C18H25N5O3S — CID 122294053

IUPAC2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCCNc1cc(N2CCCC2)nc(C)n1
InChIInChI=1S/C18H25N5O3S/c1-14-21-17(13-18(22-14)23-11-5-6-12-23)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)
InChIKeyVBHLFHFPWQKYDI-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.78
Rot. Bonds8

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

2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122294053) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID122294053
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCCNc1cc(N2CCCC2)nc(C)n1
InChIInChI=1S/C18H25N5O3S/c1-14-21-17(13-18(22-14)23-11-5-6-12-23)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)
InChIKeyVBHLFHFPWQKYDI-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

N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122294028
2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295080
2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122326649
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 121074870
2-methoxy-5-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]benzamide
CID 122294038
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122326376
5-bromo-2-ethoxy-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122326681
2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 50945553
1-(2-methoxyphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122326342
2-methoxy-5-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075469
2-methoxy-4-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492477
5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308758

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 122294053) is 2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is COc1ccccc1S(=O)(=O)NCCNc1cc(N2CCCC2)nc(C)n1.
What is the InChIKey of 2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is VBHLFHFPWQKYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-14-21-17(13-18(22-14)23-11-5-6-12-23)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-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-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-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122294053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).