2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol

C16H25NO4S — CID 71037189

IUPAC2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESCCCCOCC1C(O)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO4S/c1-3-4-11-21-12-15-16(18)9-10-17(15)22(19,20)14-7-5-13(2)6-8-14/h5-8,15-16,18H,3-4,9-12H2,1-2H3
InChIKeyWAVWTKUSQKDNCD-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.94
Rot. Bonds7

About 2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol

2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 71037189) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
PubChem CID71037189
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESCCCCOCC1C(O)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO4S/c1-3-4-11-21-12-15-16(18)9-10-17(15)22(19,20)14-7-5-13(2)6-8-14/h5-8,15-16,18H,3-4,9-12H2,1-2H3
InChIKeyWAVWTKUSQKDNCD-UHFFFAOYSA-N
XLogP1.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)sulfonyl-2-[2-[2-[1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]ethyl]azetidine
CID 165355383
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
CID 11777132
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
CID 45258573
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine
CID 102313913
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 134859032
1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one
CID 122373239
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of 2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol (CID 71037189) is 2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for 2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for 2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol is CCCCOCC1C(O)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is WAVWTKUSQKDNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-3-4-11-21-12-15-16(18)9-10-17(15)22(19,20)14-7-5-13(2)6-8-14/h5-8,15-16,18H,3-4,9-12H2,1-2H3.
What are the key properties of 2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol?
2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 327.45 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 71037189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).