(3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol

C19H24N2O4S — CID 154866673

IUPAC(3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol
SMILESCN(C)Cc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)cc1
InChIInChI=1S/C19H24N2O4S/c1-20(2)12-15-8-10-17(11-9-15)26(23,24)21-13-18(22)19(14-21)25-16-6-4-3-5-7-16/h3-11,18-19,22H,12-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyVGEQJHCOJZZBTI-RTBURBONSA-N
MW376.48 g/mol
LogP1.56
Rot. Bonds6

About (3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol

(3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol (PubChem CID 154866673) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is (3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol
PubChem CID154866673
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name(3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol
SMILESCN(C)Cc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)cc1
InChIInChI=1S/C19H24N2O4S/c1-20(2)12-15-8-10-17(11-9-15)26(23,24)21-13-18(22)19(14-21)25-16-6-4-3-5-7-16/h3-11,18-19,22H,12-14H2,1-2H3/t18-,19-/m1/s1
InChIKeyVGEQJHCOJZZBTI-RTBURBONSA-N
XLogP1.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxybenzaldehyde
CID 131740001
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
(3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol
CID 133128363
(3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol
CID 46995521
2-(4-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
CID 110158922
benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid
CID 18767815
1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 26250294
2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79410030
1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride
CID 120999364
(3R,4S)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide
CID 93153004
(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpyrrolidine-3-carboxamide
CID 98627042
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one
CID 108569435

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol (CID 154866673) is (3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol is CN(C)Cc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)cc1.
What is the InChIKey of (3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol?
The InChIKey is VGEQJHCOJZZBTI-RTBURBONSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-20(2)12-15-8-10-17(11-9-15)26(23,24)21-13-18(22)19(14-21)25-16-6-4-3-5-7-16/h3-11,18-19,22H,12-14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol?
(3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol has a molecular weight of 376.48 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol is sourced from PubChem (CID 154866673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).