4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide

C21H30N4O3S — CID 90492572

IUPAC4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
SMILESCc1nc(OCCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C21H30N4O3S/c1-16-23-19(25-12-5-6-13-25)15-20(24-16)28-14-11-22-29(26,27)18-9-7-17(8-10-18)21(2,3)4/h7-10,15,22H,5-6,11-14H2,1-4H3
InChIKeyKIIFJKOMFFWKIF-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.04
Rot. Bonds7

About 4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide

4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide (PubChem CID 90492572) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
PubChem CID90492572
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
SMILESCc1nc(OCCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C21H30N4O3S/c1-16-23-19(25-12-5-6-13-25)15-20(24-16)28-14-11-22-29(26,27)18-9-7-17(8-10-18)21(2,3)4/h7-10,15,22H,5-6,11-14H2,1-4H3
InChIKeyKIIFJKOMFFWKIF-UHFFFAOYSA-N
XLogP3.04
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)oxyethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90492579
4-fluoro-3-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492473
3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492461
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 90492545
2-methoxy-4-methyl-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492477
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 121074870
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122326376
3-methoxy-N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492400
2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122294053
2-methoxy-5-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]benzamide
CID 122294038
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]cyclobutanecarboxamide
CID 90492360
2-(4-methoxyphenoxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide
CID 90492141

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide (CID 90492572) is 4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide is Cc1nc(OCCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(N2CCCC2)n1.
What is the InChIKey of 4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
The InChIKey is KIIFJKOMFFWKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-16-23-19(25-12-5-6-13-25)15-20(24-16)28-14-11-22-29(26,27)18-9-7-17(8-10-18)21(2,3)4/h7-10,15,22H,5-6,11-14H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide?
4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide has a molecular weight of 418.56 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide is sourced from PubChem (CID 90492572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).