(R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol

C17H19NO3S2 — CID 166441490

IUPAC(R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol
SMILESCc1ccc(S(=O)(=O)N2CC=C[C@H]([C@@H](O)c3cccs3)C2)cc1
InChIInChI=1S/C17H19NO3S2/c1-13-6-8-15(9-7-13)23(20,21)18-10-2-4-14(12-18)17(19)16-5-3-11-22-16/h2-9,11,14,17,19H,10,12H2,1H3/t14-,17+/m0/s1
InChIKeySJNCQMKBKGKHCO-WMLDXEAASA-N
MW349.48 g/mol
LogP2.97
Rot. Bonds4

About (R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol

(R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol (PubChem CID 166441490) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol.

Molecular Properties

Compound Name(R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol
PubChem CID166441490
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name(R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol
SMILESCc1ccc(S(=O)(=O)N2CC=C[C@H]([C@@H](O)c3cccs3)C2)cc1
InChIInChI=1S/C17H19NO3S2/c1-13-6-8-15(9-7-13)23(20,21)18-10-2-4-14(12-18)17(19)16-5-3-11-22-16/h2-9,11,14,17,19H,10,12H2,1H3/t14-,17+/m0/s1
InChIKeySJNCQMKBKGKHCO-WMLDXEAASA-N
XLogP2.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol?
The IUPAC name of (R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol (CID 166441490) is (R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol.
What is the SMILES notation for (R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol?
The canonical SMILES for (R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol is Cc1ccc(S(=O)(=O)N2CC=C[C@H]([C@@H](O)c3cccs3)C2)cc1.
What is the InChIKey of (R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol?
The InChIKey is SJNCQMKBKGKHCO-WMLDXEAASA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-13-6-8-15(9-7-13)23(20,21)18-10-2-4-14(12-18)17(19)16-5-3-11-22-16/h2-9,11,14,17,19H,10,12H2,1H3/t14-,17+/m0/s1.
What are the key properties of (R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol?
(R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol has a molecular weight of 349.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]-thiophen-2-ylmethanol is sourced from PubChem (CID 166441490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).