(6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one

C13H19N3O5SSi — CID 102431891

IUPAC(6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one
SMILESC[C@H]1C(=O)N(C)C[Si](C)(C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O5SSi/c1-10-13(17)14(2)9-23(3,4)16(10)22(20,21)12-7-5-11(6-8-12)15(18)19/h5-8,10H,9H2,1-4H3/t10-/m0/s1
InChIKeyCHHKOPXKEMMDFQ-JTQLQIEISA-N
MW357.46 g/mol
LogP1.19
Rot. Bonds3

About (6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one

(6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one (PubChem CID 102431891) has the molecular formula C13H19N3O5SSi and a molecular weight of 357.46 g/mol. Its IUPAC name is (6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one.

Molecular Properties

Compound Name(6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one
PubChem CID102431891
Molecular FormulaC13H19N3O5SSi
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC Name(6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one
SMILESC[C@H]1C(=O)N(C)C[Si](C)(C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O5SSi/c1-10-13(17)14(2)9-23(3,4)16(10)22(20,21)12-7-5-11(6-8-12)15(18)19/h5-8,10H,9H2,1-4H3/t10-/m0/s1
InChIKeyCHHKOPXKEMMDFQ-JTQLQIEISA-N
XLogP1.19
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one?
The IUPAC name of (6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one (CID 102431891) is (6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one.
What is the SMILES notation for (6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one?
The canonical SMILES for (6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one is C[C@H]1C(=O)N(C)C[Si](C)(C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one?
The InChIKey is CHHKOPXKEMMDFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O5SSi/c1-10-13(17)14(2)9-23(3,4)16(10)22(20,21)12-7-5-11(6-8-12)15(18)19/h5-8,10H,9H2,1-4H3/t10-/m0/s1.
What are the key properties of (6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one?
(6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one has a molecular weight of 357.46 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,2,4,6-tetramethyl-1-(4-nitrophenyl)sulfonyl-1,4,2-diazasilinan-5-one is sourced from PubChem (CID 102431891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).