(R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide

C25H32ClN3O4S — CID 134947043

IUPAC(R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1)[C@@H](N[S@](=O)C(C)(C)C)c1cccc(Cl)n1
InChIInChI=1S/C25H32ClN3O4S/c1-16(21(28-34(32)24(2,3)4)18-13-10-14-20(26)27-18)22(30)29-19(25(5,6)33-23(29)31)15-17-11-8-7-9-12-17/h7-14,16,19,21,28H,15H2,1-6H3/t16-,19+,21-,34-/m1/s1
InChIKeyQSQWQTCHSXLYGE-OLNGRCSUSA-N
MW506.07 g/mol
LogP4.83
Rot. Bonds7

About (R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide (PubChem CID 134947043) has the molecular formula C25H32ClN3O4S and a molecular weight of 506.07 g/mol. Its IUPAC name is (R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide
PubChem CID134947043
Molecular FormulaC25H32ClN3O4S
Molecular Weight506.07 g/mol
Exact Mass505.18
IUPAC Name(R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1)[C@@H](N[S@](=O)C(C)(C)C)c1cccc(Cl)n1
InChIInChI=1S/C25H32ClN3O4S/c1-16(21(28-34(32)24(2,3)4)18-13-10-14-20(26)27-18)22(30)29-19(25(5,6)33-23(29)31)15-17-11-8-7-9-12-17/h7-14,16,19,21,28H,15H2,1-6H3/t16-,19+,21-,34-/m1/s1
InChIKeyQSQWQTCHSXLYGE-OLNGRCSUSA-N
XLogP4.83
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.07
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide (CID 134947043) is (R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide is C[C@@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1)[C@@H](N[S@](=O)C(C)(C)C)c1cccc(Cl)n1.
What is the InChIKey of (R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide?
The InChIKey is QSQWQTCHSXLYGE-OLNGRCSUSA-N. The full InChI is InChI=1S/C25H32ClN3O4S/c1-16(21(28-34(32)24(2,3)4)18-13-10-14-20(26)27-18)22(30)29-19(25(5,6)33-23(29)31)15-17-11-8-7-9-12-17/h7-14,16,19,21,28H,15H2,1-6H3/t16-,19+,21-,34-/m1/s1.
What are the key properties of (R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide has a molecular weight of 506.07 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R,2R)-3-[(4S)-4-benzyl-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-1-(6-chloro-2-pyridinyl)-2-methyl-3-oxopropyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 134947043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).