N-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide

C20H38N2O6S2 — CID 177391420

IUPACN-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/[C@H](CC1OCCO1)[C@H](CCC1OCCO1)NS(=O)C(C)(C)C
InChIInChI=1S/C20H38N2O6S2/c1-19(2,3)29(23)21-14-15(13-18-27-11-12-28-18)16(22-30(24)20(4,5)6)7-8-17-25-9-10-26-17/h14-18,22H,7-13H2,1-6H3/b21-14+/t15-,16-,29?,30?/m0/s1
InChIKeyIMPNRBWDXPAUBK-ZGODQQEGSA-N
MW466.67 g/mol
LogP2.47
Rot. Bonds10

About N-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide

N-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 177391420) has the molecular formula C20H38N2O6S2 and a molecular weight of 466.67 g/mol. Its IUPAC name is N-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID177391420
Molecular FormulaC20H38N2O6S2
Molecular Weight466.67 g/mol
Exact Mass466.22
IUPAC NameN-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/[C@H](CC1OCCO1)[C@H](CCC1OCCO1)NS(=O)C(C)(C)C
InChIInChI=1S/C20H38N2O6S2/c1-19(2,3)29(23)21-14-15(13-18-27-11-12-28-18)16(22-30(24)20(4,5)6)7-8-17-25-9-10-26-17/h14-18,22H,7-13H2,1-6H3/b21-14+/t15-,16-,29?,30?/m0/s1
InChIKeyIMPNRBWDXPAUBK-ZGODQQEGSA-N
XLogP2.47
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide (CID 177391420) is N-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)/N=C/[C@H](CC1OCCO1)[C@H](CCC1OCCO1)NS(=O)C(C)(C)C.
What is the InChIKey of N-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is IMPNRBWDXPAUBK-ZGODQQEGSA-N. The full InChI is InChI=1S/C20H38N2O6S2/c1-19(2,3)29(23)21-14-15(13-18-27-11-12-28-18)16(22-30(24)20(4,5)6)7-8-17-25-9-10-26-17/h14-18,22H,7-13H2,1-6H3/b21-14+/t15-,16-,29?,30?/m0/s1.
What are the key properties of N-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide?
N-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 466.67 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,2R,3S)-1-tert-butylsulfinylimino-5-(1,3-dioxolan-2-yl)-2-(1,3-dioxolan-2-ylmethyl)pentan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 177391420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).