1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine

C16H25NO3S — CID 9266602

IUPAC1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine
SMILESCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)(C)C
InChIInChI=1S/C16H25NO3S/c1-5-20-15-9-8-13(12-14(15)16(2,3)4)21(18,19)17-10-6-7-11-17/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyKNIGNLRYZBYFKV-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.17
Rot. Bonds4

About 1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine

1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine (PubChem CID 9266602) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine
PubChem CID9266602
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine
SMILESCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)(C)C
InChIInChI=1S/C16H25NO3S/c1-5-20-15-9-8-13(12-14(15)16(2,3)4)21(18,19)17-10-6-7-11-17/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyKNIGNLRYZBYFKV-UHFFFAOYSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
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1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963332
1-(3-ethoxyphenyl)sulfonylpyrrolidine
CID 141152893
4-tert-butyl-N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 26952024
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 17051597
1-(3-bromo-4-ethoxyphenyl)sulfonylpiperazine
CID 119961758
2-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole
CID 90937483
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine
CID 16645261

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine?
The IUPAC name of 1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine (CID 9266602) is 1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine?
The canonical SMILES for 1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine is CCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine?
The InChIKey is KNIGNLRYZBYFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-5-20-15-9-8-13(12-14(15)16(2,3)4)21(18,19)17-10-6-7-11-17/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine?
1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine has a molecular weight of 311.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 9266602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).