[(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine

C15H24N2O4S — CID 125118085

IUPAC[(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@@H](CN)C2)cc1OCC
InChIInChI=1S/C15H24N2O4S/c1-3-20-14-6-5-13(9-15(14)21-4-2)22(18,19)17-8-7-12(10-16)11-17/h5-6,9,12H,3-4,7-8,10-11,16H2,1-2H3/t12-/m0/s1
InChIKeyIFFIWNDFTNHHSR-LBPRGKRZSA-N
MW328.43 g/mol
LogP1.45
Rot. Bonds7

About [(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine

[(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 125118085) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is [(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
PubChem CID125118085
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name[(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@@H](CN)C2)cc1OCC
InChIInChI=1S/C15H24N2O4S/c1-3-20-14-6-5-13(9-15(14)21-4-2)22(18,19)17-8-7-12(10-16)11-17/h5-6,9,12H,3-4,7-8,10-11,16H2,1-2H3/t12-/m0/s1
InChIKeyIFFIWNDFTNHHSR-LBPRGKRZSA-N
XLogP1.45
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-bromo-4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119972110
1-[(3S)-1-(3,4-diethoxyphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124683067
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
N-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 24678943
(2R,6R)-4-(3,4-diethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185875
[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030896
[1-(4-propoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971933
[1-[4-(2-ethoxyethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972213
2-(3,4-diethoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583940
(1-naphthalen-2-ylsulfonylpyrrolidin-3-yl)methanamine
CID 62063398
3-(cyclopropylmethoxy)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidine
CID 121197743
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030275

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine (CID 125118085) is [(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine is CCOc1ccc(S(=O)(=O)N2CC[C@@H](CN)C2)cc1OCC.
What is the InChIKey of [(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is IFFIWNDFTNHHSR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-3-20-14-6-5-13(9-15(14)21-4-2)22(18,19)17-8-7-12(10-16)11-17/h5-6,9,12H,3-4,7-8,10-11,16H2,1-2H3/t12-/m0/s1.
What are the key properties of [(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine?
[(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 328.43 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 125118085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).