N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide

C16H27NO4SSi — CID 11977311

IUPACN-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C=O)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C16H27NO4SSi/c1-13-7-9-15(10-8-13)22(19,20)17-14(11-18)12-21-23(5,6)16(2,3)4/h7-11,14,17H,12H2,1-6H3/t14-/m1/s1
InChIKeyFKVYVBGNVIHOPE-CQSZACIVSA-N
MW357.55 g/mol
LogP2.86
Rot. Bonds7

About N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide

N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 11977311) has the molecular formula C16H27NO4SSi and a molecular weight of 357.55 g/mol. Its IUPAC name is N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide
PubChem CID11977311
Molecular FormulaC16H27NO4SSi
Molecular Weight357.55 g/mol
Exact Mass357.14
IUPAC NameN-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C=O)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C16H27NO4SSi/c1-13-7-9-15(10-8-13)22(19,20)17-14(11-18)12-21-23(5,6)16(2,3)4/h7-11,14,17H,12H2,1-6H3/t14-/m1/s1
InChIKeyFKVYVBGNVIHOPE-CQSZACIVSA-N
XLogP2.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(3R)-4-methyl-1-oxopentan-3-yl]benzenesulfonamide
CID 44574980
4-Methyl-N-(2-oxoethyl)benzene-1-sulfonamide
CID 19748885
4-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 53809834
2-Hydroxy-N-(4-methylbenzenesulfonyl)propanamide, TBDMS derivative
CID 91699682
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-trimethylsilylpenta-3,4-dienoate
CID 11233963
N-[1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4-methylbenzenesulfonamide
CID 45142384
4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide
CID 72993497
Ethyl 2-[tert-butyl(dimethyl)silyl]-2-[(4-methylphenyl)sulfonylamino]acetate
CID 101068058
methyl (E,2S,5S)-2-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(4-methylphenyl)sulfonylamino]hex-3-enoate
CID 101922465
N-[(E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-methylbenzenesulfonamide
CID 102032128
4-methyl-N-(2-tributylsilyloxyethyl)benzenesulfonamide
CID 134875478
N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxobutan-2-yl]benzenesulfonamide
CID 134884078

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide (CID 11977311) is N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](C=O)CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is FKVYVBGNVIHOPE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H27NO4SSi/c1-13-7-9-15(10-8-13)22(19,20)17-14(11-18)12-21-23(5,6)16(2,3)4/h7-11,14,17H,12H2,1-6H3/t14-/m1/s1.
What are the key properties of N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 357.55 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11977311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).