[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol

C14H21NO4S — CID 129003855

IUPAC[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](CO)[C@H](C)C2)cc1
InChIInChI=1S/C14H21NO4S/c1-3-19-13-4-6-14(7-5-13)20(17,18)15-8-11(2)12(9-15)10-16/h4-7,11-12,16H,3,8-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyCQYWCLAHCLLHOH-NEPJUHHUSA-N
MW299.39 g/mol
LogP1.33
Rot. Bonds5

About [(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol

[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol (PubChem CID 129003855) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is [(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
PubChem CID129003855
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
SMILESCCOc1ccc(S(=O)(=O)N2C[C@@H](CO)[C@H](C)C2)cc1
InChIInChI=1S/C14H21NO4S/c1-3-19-13-4-6-14(7-5-13)20(17,18)15-8-11(2)12(9-15)10-16/h4-7,11-12,16H,3,8-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyCQYWCLAHCLLHOH-NEPJUHHUSA-N
XLogP1.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 66291356
[(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
CID 129001945
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol
CID 88954947
(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090575
[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766267
1-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115966431
(3S,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767116
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane
CID 7263563
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-ethoxyphenyl)benzamide
CID 4557243
2-[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indol-3-yl]acetic acid
CID 90274103

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol (CID 129003855) is [(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol is CCOc1ccc(S(=O)(=O)N2C[C@@H](CO)[C@H](C)C2)cc1.
What is the InChIKey of [(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol?
The InChIKey is CQYWCLAHCLLHOH-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-19-13-4-6-14(7-5-13)20(17,18)15-8-11(2)12(9-15)10-16/h4-7,11-12,16H,3,8-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of [(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol?
[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol has a molecular weight of 299.39 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 129003855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).