N-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide

C19H19N3O5S — CID 142745825

IUPACN-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide
SMILESCC(C)(C)C(=O)n1ccc2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c21
InChIInChI=1S/C19H19N3O5S/c1-19(2,3)18(23)21-12-11-13-5-4-6-16(17(13)21)20-28(26,27)15-9-7-14(8-10-15)22(24)25/h4-12,20H,1-3H3
InChIKeyQLEBIFQVZJDSPV-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.04
Rot. Bonds4

About N-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide

N-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide (PubChem CID 142745825) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide
PubChem CID142745825
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC NameN-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide
SMILESCC(C)(C)C(=O)n1ccc2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c21
InChIInChI=1S/C19H19N3O5S/c1-19(2,3)18(23)21-12-11-13-5-4-6-16(17(13)21)20-28(26,27)15-9-7-14(8-10-15)22(24)25/h4-12,20H,1-3H3
InChIKeyQLEBIFQVZJDSPV-UHFFFAOYSA-N
XLogP4.04
TPSA111.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide (CID 142745825) is N-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide is CC(C)(C)C(=O)n1ccc2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c21.
What is the InChIKey of N-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide?
The InChIKey is QLEBIFQVZJDSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-19(2,3)18(23)21-12-11-13-5-4-6-16(17(13)21)20-28(26,27)15-9-7-14(8-10-15)22(24)25/h4-12,20H,1-3H3.
What are the key properties of N-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide?
N-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide has a molecular weight of 401.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-dimethylpropanoyl)indol-7-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 142745825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).