3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium

C22H33N4O6SSi+ — CID 143022042

IUPAC3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(NCCCO[SiH2+](C)C(C)(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H33N4O6SSi/c1-16(27)24-17-7-10-19(11-8-17)33(30,31)25-18-9-12-20(21(15-18)26(28)29)23-13-6-14-32-34(5)22(2,3)4/h7-12,15,23,25H,6,13-14,34H2,1-5H3,(H,24,27)/q+1
InChIKeyAJFYZUXAZOAJIN-UHFFFAOYSA-N
MW509.68 g/mol
LogP4.06
Rot. Bonds11

About 3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium

3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium (PubChem CID 143022042) has the molecular formula C22H33N4O6SSi+ and a molecular weight of 509.68 g/mol. Its IUPAC name is 3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium.

Molecular Properties

Compound Name3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium
PubChem CID143022042
Molecular FormulaC22H33N4O6SSi+
Molecular Weight509.68 g/mol
Exact Mass509.19
IUPAC Name3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(NCCCO[SiH2+](C)C(C)(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H33N4O6SSi/c1-16(27)24-17-7-10-19(11-8-17)33(30,31)25-18-9-12-20(21(15-18)26(28)29)23-13-6-14-32-34(5)22(2,3)4/h7-12,15,23,25H,6,13-14,34H2,1-5H3,(H,24,27)/q+1
InChIKeyAJFYZUXAZOAJIN-UHFFFAOYSA-N
XLogP4.06
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide
CID 143022218
N-[4-[2-(2-nitroanilino)ethylsulfamoyl]phenyl]acetamide
CID 2952108
3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
CID 9110863
4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide
CID 9186192
N-[4-[(4-fluoro-3-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 100820756
N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide
CID 133288010
N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide
CID 133287924
N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide
CID 2919957
4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid
CID 23470647
3-(4-iodo-2-nitroanilino)propyl acetate
CID 126688448
N-[(4-acetamidophenyl)methyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 24628947
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium?
The IUPAC name of 3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium (CID 143022042) is 3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium.
What is the SMILES notation for 3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium?
The canonical SMILES for 3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium is CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(NCCCO[SiH2+](C)C(C)(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium?
The InChIKey is AJFYZUXAZOAJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N4O6SSi/c1-16(27)24-17-7-10-19(11-8-17)33(30,31)25-18-9-12-20(21(15-18)26(28)29)23-13-6-14-32-34(5)22(2,3)4/h7-12,15,23,25H,6,13-14,34H2,1-5H3,(H,24,27)/q+1.
What are the key properties of 3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium?
3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium has a molecular weight of 509.68 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-acetamidophenyl)sulfonylamino]-2-nitroanilino]propoxy-tert-butyl-methylsilanylium is sourced from PubChem (CID 143022042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).