N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide

C16H26N2O4S — CID 135181886

IUPACN-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)OC[C@H]([C@H](NS(=O)C(C)(C)C)[C@H](O)c2ccccn2)O1
InChIInChI=1S/C16H26N2O4S/c1-15(2,3)23(20)18-13(12-10-21-16(4,5)22-12)14(19)11-8-6-7-9-17-11/h6-9,12-14,18-19H,10H2,1-5H3/t12-,13+,14-,23?/m1/s1
InChIKeyQCMADTGTBLFDDC-LCCLUWHISA-N
MW342.46 g/mol
LogP1.69
Rot. Bonds5

About N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide

N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide (PubChem CID 135181886) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide
PubChem CID135181886
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC NameN-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)OC[C@H]([C@H](NS(=O)C(C)(C)C)[C@H](O)c2ccccn2)O1
InChIInChI=1S/C16H26N2O4S/c1-15(2,3)23(20)18-13(12-10-21-16(4,5)22-12)14(19)11-8-6-7-9-17-11/h6-9,12-14,18-19H,10H2,1-5H3/t12-,13+,14-,23?/m1/s1
InChIKeyQCMADTGTBLFDDC-LCCLUWHISA-N
XLogP1.69
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide (CID 135181886) is N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide is CC1(C)OC[C@H]([C@H](NS(=O)C(C)(C)C)[C@H](O)c2ccccn2)O1.
What is the InChIKey of N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is QCMADTGTBLFDDC-LCCLUWHISA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-15(2,3)23(20)18-13(12-10-21-16(4,5)22-12)14(19)11-8-6-7-9-17-11/h6-9,12-14,18-19H,10H2,1-5H3/t12-,13+,14-,23?/m1/s1.
What are the key properties of N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide?
N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 342.46 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-pyridin-2-ylethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 135181886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).