N-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide

C26H38Cl2N2O3SSi — CID 67839488

IUPACN-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide
SMILESCN(C[C@@H](c1ccccc1)N1CC[C@H](O[Si](C)(C)C(C)(C)C)C1)S(=O)(=O)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H38Cl2N2O3SSi/c1-26(2,3)35(5,6)33-24-12-13-30(17-24)25(21-10-8-7-9-11-21)18-29(4)34(31,32)19-20-14-22(27)16-23(28)15-20/h7-11,14-16,24-25H,12-13,17-19H2,1-6H3/t24-,25-/m0/s1
InChIKeyQUQOBDJWPAWJBJ-DQEYMECFSA-N
MW557.66 g/mol
LogP6.59
Rot. Bonds9

About N-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide

N-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide (PubChem CID 67839488) has the molecular formula C26H38Cl2N2O3SSi and a molecular weight of 557.66 g/mol. Its IUPAC name is N-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide
PubChem CID67839488
Molecular FormulaC26H38Cl2N2O3SSi
Molecular Weight557.66 g/mol
Exact Mass556.17
IUPAC NameN-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide
SMILESCN(C[C@@H](c1ccccc1)N1CC[C@H](O[Si](C)(C)C(C)(C)C)C1)S(=O)(=O)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H38Cl2N2O3SSi/c1-26(2,3)35(5,6)33-24-12-13-30(17-24)25(21-10-8-7-9-11-21)18-29(4)34(31,32)19-20-14-22(27)16-23(28)15-20/h7-11,14-16,24-25H,12-13,17-19H2,1-6H3/t24-,25-/m0/s1
InChIKeyQUQOBDJWPAWJBJ-DQEYMECFSA-N
XLogP6.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide?
The IUPAC name of N-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide (CID 67839488) is N-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide?
The canonical SMILES for N-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide is CN(C[C@@H](c1ccccc1)N1CC[C@H](O[Si](C)(C)C(C)(C)C)C1)S(=O)(=O)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide?
The InChIKey is QUQOBDJWPAWJBJ-DQEYMECFSA-N. The full InChI is InChI=1S/C26H38Cl2N2O3SSi/c1-26(2,3)35(5,6)33-24-12-13-30(17-24)25(21-10-8-7-9-11-21)18-29(4)34(31,32)19-20-14-22(27)16-23(28)15-20/h7-11,14-16,24-25H,12-13,17-19H2,1-6H3/t24-,25-/m0/s1.
What are the key properties of N-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide?
N-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide has a molecular weight of 557.66 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylethyl]-1-(3,5-dichlorophenyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 67839488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).