1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine

C16H25NO3S — CID 110758574

IUPAC1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine
SMILESCOc1c(C(C)(C)C)cc(C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C16H25NO3S/c1-12-10-13(16(2,3)4)15(20-5)14(11-12)21(18,19)17-8-6-7-9-17/h10-11H,6-9H2,1-5H3
InChIKeyCUVQWAQYMKWJSD-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.09
Rot. Bonds3

About 1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine

1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine (PubChem CID 110758574) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine
PubChem CID110758574
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine
SMILESCOc1c(C(C)(C)C)cc(C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C16H25NO3S/c1-12-10-13(16(2,3)4)15(20-5)14(11-12)21(18,19)17-8-6-7-9-17/h10-11H,6-9H2,1-5H3
InChIKeyCUVQWAQYMKWJSD-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxy-3,5-dimethylphenyl)sulfonylazepane
CID 110758344
4-(2-methoxy-3,5-dimethylphenyl)sulfonylmorpholine
CID 110758314
1-(2-methoxy-3,5-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 110758335
1-(2-methoxy-3,5-dimethylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998743
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
1-(5-tert-butyl-2-methoxyphenyl)sulfonylpyrrolidine
CID 935087
1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane
CID 6472720
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
1-[4-(2-methoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817376
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 110757932
methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551650

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine (CID 110758574) is 1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine is COc1c(C(C)(C)C)cc(C)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine?
The InChIKey is CUVQWAQYMKWJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-12-10-13(16(2,3)4)15(20-5)14(11-12)21(18,19)17-8-6-7-9-17/h10-11H,6-9H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine?
1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine has a molecular weight of 311.45 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2-methoxy-5-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 110758574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).