N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide

C22H24N2O4SSi — CID 164686349

IUPACN-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](c2cccc([N+](=O)[O-])c2)[Si](C)(C)c2ccccc2)cc1
InChIInChI=1S/C22H24N2O4SSi/c1-17-12-14-20(15-13-17)29(27,28)23-22(18-8-7-9-19(16-18)24(25)26)30(2,3)21-10-5-4-6-11-21/h4-16,22-23H,1-3H3/t22-/m0/s1
InChIKeyDPKSVDADDVZDDX-QFIPXVFZSA-N
MW440.60 g/mol
LogP4.08
Rot. Bonds7

About N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide

N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 164686349) has the molecular formula C22H24N2O4SSi and a molecular weight of 440.60 g/mol. Its IUPAC name is N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID164686349
Molecular FormulaC22H24N2O4SSi
Molecular Weight440.60 g/mol
Exact Mass440.12
IUPAC NameN-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](c2cccc([N+](=O)[O-])c2)[Si](C)(C)c2ccccc2)cc1
InChIInChI=1S/C22H24N2O4SSi/c1-17-12-14-20(15-13-17)29(27,28)23-22(18-8-7-9-19(16-18)24(25)26)30(2,3)21-10-5-4-6-11-21/h4-16,22-23H,1-3H3/t22-/m0/s1
InChIKeyDPKSVDADDVZDDX-QFIPXVFZSA-N
XLogP4.08
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(R)-[dimethyl(phenyl)silyl]-phenylmethyl]-4-methylbenzenesulfonamide
CID 132990503
N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 135058637
N-[[dimethyl(phenyl)silyl]-(2-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 135061696
N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline
CID 57238089
methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 66554006
N-[1-[dimethyl(phenyl)silyl]propyl]-4-methylbenzenesulfonamide
CID 164685920
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
[(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate
CID 102399410
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
2-methyl-N-[(S)-(4-methylphenyl)-phenylmethyl]-5-nitrobenzenesulfonamide
CID 92679163
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide (CID 164686349) is N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](c2cccc([N+](=O)[O-])c2)[Si](C)(C)c2ccccc2)cc1.
What is the InChIKey of N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is DPKSVDADDVZDDX-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24N2O4SSi/c1-17-12-14-20(15-13-17)29(27,28)23-22(18-8-7-9-19(16-18)24(25)26)30(2,3)21-10-5-4-6-11-21/h4-16,22-23H,1-3H3/t22-/m0/s1.
What are the key properties of N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide?
N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 440.60 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 164686349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).