(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one

C23H23NO5S2 — CID 10204681

IUPAC(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one
SMILESCOc1ccccc1[C@H]1CC(=O)N(C)[C@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C23H23NO5S2/c1-24-20(25)14-17(16-10-6-7-11-18(16)29-2)22(24)23(26)19-12-13-21(30-19)31(27,28)15-8-4-3-5-9-15/h3-13,17,22-23,26H,14H2,1-2H3/t17-,22-,23-/m1/s1
InChIKeyQJMUHGMLZFKPLG-NLSFWIRASA-N
MW457.57 g/mol
LogP3.64
Rot. Bonds6

About (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one

(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one (PubChem CID 10204681) has the molecular formula C23H23NO5S2 and a molecular weight of 457.57 g/mol. Its IUPAC name is (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one
PubChem CID10204681
Molecular FormulaC23H23NO5S2
Molecular Weight457.57 g/mol
Exact Mass457.10
IUPAC Name(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one
SMILESCOc1ccccc1[C@H]1CC(=O)N(C)[C@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C23H23NO5S2/c1-24-20(25)14-17(16-10-6-7-11-18(16)29-2)22(24)23(26)19-12-13-21(30-19)31(27,28)15-8-4-3-5-9-15/h3-13,17,22-23,26H,14H2,1-2H3/t17-,22-,23-/m1/s1
InChIKeyQJMUHGMLZFKPLG-NLSFWIRASA-N
XLogP3.64
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one (CID 10204681) is (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one is COc1ccccc1[C@H]1CC(=O)N(C)[C@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1.
What is the InChIKey of (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one?
The InChIKey is QJMUHGMLZFKPLG-NLSFWIRASA-N. The full InChI is InChI=1S/C23H23NO5S2/c1-24-20(25)14-17(16-10-6-7-11-18(16)29-2)22(24)23(26)19-12-13-21(30-19)31(27,28)15-8-4-3-5-9-15/h3-13,17,22-23,26H,14H2,1-2H3/t17-,22-,23-/m1/s1.
What are the key properties of (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one?
(4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one has a molecular weight of 457.57 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(S)-[5-(benzenesulfonyl)thiophen-2-yl]-hydroxymethyl]-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 10204681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).