[(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol

C17H28N2O4S — CID 86283254

IUPAC[(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESCOc1cc(C)c(S(=O)(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)cc1C
InChIInChI=1S/C17H28N2O4S/c1-12-7-17(13(2)6-16(12)23-5)24(21,22)19-9-14(8-18(3)4)15(10-19)11-20/h6-7,14-15,20H,8-11H2,1-5H3/t14-,15-/m1/s1
InChIKeyWEJBBWKRVDSQGT-HUUCEWRRSA-N
MW356.49 g/mol
LogP1.10
Rot. Bonds6

About [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol

[(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol (PubChem CID 86283254) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
PubChem CID86283254
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name[(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESCOc1cc(C)c(S(=O)(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)cc1C
InChIInChI=1S/C17H28N2O4S/c1-12-7-17(13(2)6-16(12)23-5)24(21,22)19-9-14(8-18(3)4)15(10-19)11-20/h6-7,14-15,20H,8-11H2,1-5H3/t14-,15-/m1/s1
InChIKeyWEJBBWKRVDSQGT-HUUCEWRRSA-N
XLogP1.10
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol with MolForge

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Related Compounds

[(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 139020947
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119972005
4-methoxy-N,2,5-trimethyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 110710600
3-ethoxy-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 47958271
1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-methylpiperidine
CID 3144185
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-3-amine
CID 119959644
(3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol
CID 131898784
N-cyclopropyl-4-methoxy-N,2,5-trimethylbenzenesulfonamide
CID 47304826
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 43845453
4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708150
(1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 133129378

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol (CID 86283254) is [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol is COc1cc(C)c(S(=O)(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)cc1C.
What is the InChIKey of [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol?
The InChIKey is WEJBBWKRVDSQGT-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-12-7-17(13(2)6-16(12)23-5)24(21,22)19-9-14(8-18(3)4)15(10-19)11-20/h6-7,14-15,20H,8-11H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol?
[(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol has a molecular weight of 356.49 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 86283254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).