1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine

C17H27NO3S — CID 16645261

IUPAC1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)C
InChIInChI=1S/C17H27NO3S/c1-4-5-12-21-17-9-8-15(13-16(17)14(2)3)22(19,20)18-10-6-7-11-18/h8-9,13-14H,4-7,10-12H2,1-3H3
InChIKeyIWKNCQIIPHKGCZ-UHFFFAOYSA-N
MW325.47 g/mol
LogP3.77
Rot. Bonds7

About 1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine

1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine (PubChem CID 16645261) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine
PubChem CID16645261
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)C
InChIInChI=1S/C17H27NO3S/c1-4-5-12-21-17-9-8-15(13-16(17)14(2)3)22(19,20)18-10-6-7-11-18/h8-9,13-14H,4-7,10-12H2,1-3H3
InChIKeyIWKNCQIIPHKGCZ-UHFFFAOYSA-N
XLogP3.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
CID 43845535
3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82913219
1-(4-fluoro-3-propan-2-ylphenyl)sulfonylpiperidine
CID 167493867
4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide
CID 50876538
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine
CID 91670225
1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine
CID 9266602
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid
CID 146132875
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
CID 91670116
1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817356
1-(4-butoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 15943754
4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 45146123

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine?
The IUPAC name of 1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine (CID 16645261) is 1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine is CCCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)C.
What is the InChIKey of 1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine?
The InChIKey is IWKNCQIIPHKGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-4-5-12-21-17-9-8-15(13-16(17)14(2)3)22(19,20)18-10-6-7-11-18/h8-9,13-14H,4-7,10-12H2,1-3H3.
What are the key properties of 1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine?
1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine has a molecular weight of 325.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 16645261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).