N-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide

C28H33N3O4SSi — CID 10896792

IUPACN-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2ccccc2[N+](=O)[O-])c2cn([Si](C)(C)C(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C28H33N3O4SSi/c1-20-15-17-21(18-16-20)36(34,35)29-27(23-12-8-10-14-26(23)31(32)33)24-19-30(37(5,6)28(2,3)4)25-13-9-7-11-22(24)25/h7-19,27,29H,1-6H3
InChIKeyVLPSMRVCBRXSPM-UHFFFAOYSA-N
MW535.74 g/mol
LogP6.78
Rot. Bonds7

About N-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide

N-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 10896792) has the molecular formula C28H33N3O4SSi and a molecular weight of 535.74 g/mol. Its IUPAC name is N-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID10896792
Molecular FormulaC28H33N3O4SSi
Molecular Weight535.74 g/mol
Exact Mass535.20
IUPAC NameN-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2ccccc2[N+](=O)[O-])c2cn([Si](C)(C)C(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C28H33N3O4SSi/c1-20-15-17-21(18-16-20)36(34,35)29-27(23-12-8-10-14-26(23)31(32)33)24-19-30(37(5,6)28(2,3)4)25-13-9-7-11-22(24)25/h7-19,27,29H,1-6H3
InChIKeyVLPSMRVCBRXSPM-UHFFFAOYSA-N
XLogP6.78
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.74
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-quinolin-2-ylmethyl]-4-methylbenzenesulfonamide
CID 10875240
4-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 71816821
tert-butyl-dimethyl-[3-[(1E,3E)-4-nitrobuta-1,3-dienyl]indol-1-yl]silane
CID 15456195
N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 177410068
N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide
CID 25111393
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
(4-methylphenyl)-(2-nitrophenyl)sulfonylazanide
CID 4740162
CID 156593970
CID 156593970
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999446
N-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide
CID 122210865

Frequently Asked Questions

What is the IUPAC name of N-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide (CID 10896792) is N-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(c2ccccc2[N+](=O)[O-])c2cn([Si](C)(C)C(C)(C)C)c3ccccc23)cc1.
What is the InChIKey of N-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is VLPSMRVCBRXSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4SSi/c1-20-15-17-21(18-16-20)36(34,35)29-27(23-12-8-10-14-26(23)31(32)33)24-19-30(37(5,6)28(2,3)4)25-13-9-7-11-22(24)25/h7-19,27,29H,1-6H3.
What are the key properties of N-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide?
N-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 535.74 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[tert-butyl(dimethyl)silyl]indol-3-yl]-(2-nitrophenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10896792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).