N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide

C25H30N2O6SSi — CID 139840618

IUPACN-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide
SMILESCC(O[Si](C)(C)C)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N2O6SSi/c1-19(33-35(2,3)4)24(26-34(31,32)23-17-15-22(16-18-23)27(29)30)25(28,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-19,24,26,28H,1-4H3
InChIKeyIMMIBPYBQBPJJC-UHFFFAOYSA-N
MW514.68 g/mol
LogP4.42
Rot. Bonds10

About N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide

N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 139840618) has the molecular formula C25H30N2O6SSi and a molecular weight of 514.68 g/mol. Its IUPAC name is N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide
PubChem CID139840618
Molecular FormulaC25H30N2O6SSi
Molecular Weight514.68 g/mol
Exact Mass514.16
IUPAC NameN-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide
SMILESCC(O[Si](C)(C)C)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N2O6SSi/c1-19(33-35(2,3)4)24(26-34(31,32)23-17-15-22(16-18-23)27(29)30)25(28,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-19,24,26,28H,1-4H3
InChIKeyIMMIBPYBQBPJJC-UHFFFAOYSA-N
XLogP4.42
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.68
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 139840642
2,5-dichloro-N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)benzenesulfonamide
CID 139840631
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648047
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648034
N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide
CID 139840624
2-methyl-N-(4-nitrophenyl)sulfonyl-2-phenylpropanamide
CID 102037094
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
[(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid
CID 146597125
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059
3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate
CID 175152926
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide (CID 139840618) is N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide is CC(O[Si](C)(C)C)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is IMMIBPYBQBPJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6SSi/c1-19(33-35(2,3)4)24(26-34(31,32)23-17-15-22(16-18-23)27(29)30)25(28,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-19,24,26,28H,1-4H3.
What are the key properties of N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide?
N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide has a molecular weight of 514.68 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 139840618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).