N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide

C24H34N2O5SSi — CID 102397506

IUPACN-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H34N2O5SSi/c1-8-23(31-33(6,7)24(2,3)4)22(18-19-12-10-9-11-13-19)25(5)32(29,30)21-16-14-20(15-17-21)26(27)28/h8-17,22-23H,1,18H2,2-7H3/t22-,23-/m0/s1
InChIKeyLQBXBSOMXLETBS-GOTSBHOMSA-N
MW490.70 g/mol
LogP5.40
Rot. Bonds10

About N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide

N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 102397506) has the molecular formula C24H34N2O5SSi and a molecular weight of 490.70 g/mol. Its IUPAC name is N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide
PubChem CID102397506
Molecular FormulaC24H34N2O5SSi
Molecular Weight490.70 g/mol
Exact Mass490.20
IUPAC NameN-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H34N2O5SSi/c1-8-23(31-33(6,7)24(2,3)4)22(18-19-12-10-9-11-13-19)25(5)32(29,30)21-16-14-20(15-17-21)26(27)28/h8-17,22-23H,1,18H2,2-7H3/t22-,23-/m0/s1
InChIKeyLQBXBSOMXLETBS-GOTSBHOMSA-N
XLogP5.40
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.70
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one
CID 67112707
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
CID 162730134
N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide
CID 11562744
tert-butyl-dimethyl-[(2R)-1-phenylpropan-2-yl]oxysilane
CID 59920354
[(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane
CID 139993023
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 7062737
(2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide
CID 102533772
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
N-[2-(furan-2-yl)ethyl]-4-nitro-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide
CID 11385193
benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 23385504
N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 47149207
(3R)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-N-methylpent-4-enamide
CID 10065434

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide (CID 102397506) is N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is LQBXBSOMXLETBS-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H34N2O5SSi/c1-8-23(31-33(6,7)24(2,3)4)22(18-19-12-10-9-11-13-19)25(5)32(29,30)21-16-14-20(15-17-21)26(27)28/h8-17,22-23H,1,18H2,2-7H3/t22-,23-/m0/s1.
What are the key properties of N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide?
N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 490.70 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 102397506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).