N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide

C15H24N2O6SSi — CID 132575113

IUPACN-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](C=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O6SSi/c1-15(2,3)25(4,5)23-11-12(10-18)16-24(21,22)14-9-7-6-8-13(14)17(19)20/h6-10,12,16H,11H2,1-5H3/t12-/m1/s1
InChIKeyULWQKTCMOGCBLP-GFCCVEGCSA-N
MW388.52 g/mol
LogP2.46
Rot. Bonds8

About N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide

N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 132575113) has the molecular formula C15H24N2O6SSi and a molecular weight of 388.52 g/mol. Its IUPAC name is N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide
PubChem CID132575113
Molecular FormulaC15H24N2O6SSi
Molecular Weight388.52 g/mol
Exact Mass388.11
IUPAC NameN-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](C=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O6SSi/c1-15(2,3)25(4,5)23-11-12(10-18)16-24(21,22)14-9-7-6-8-13(14)17(19)20/h6-10,12,16H,11H2,1-5H3/t12-/m1/s1
InChIKeyULWQKTCMOGCBLP-GFCCVEGCSA-N
XLogP2.46
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyanilino)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide
CID 102047336
N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide
CID 11562744
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
(2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol
CID 168863395
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
N-(methoxymethoxy)-2-nitrobenzenesulfonamide
CID 46848970
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 62091522
ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-nitrophenyl)sulfonylamino]pentanoate
CID 25112538

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide (CID 132575113) is N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide is CC(C)(C)[Si](C)(C)OC[C@@H](C=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is ULWQKTCMOGCBLP-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H24N2O6SSi/c1-15(2,3)25(4,5)23-11-12(10-18)16-24(21,22)14-9-7-6-8-13(14)17(19)20/h6-10,12,16H,11H2,1-5H3/t12-/m1/s1.
What are the key properties of N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide?
N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 388.52 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 132575113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).