N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide

C21H19N3O7S2 — CID 24993538

IUPACN-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3cccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c32)cc1
InChIInChI=1S/C21H19N3O7S2/c1-31-17-7-11-19(12-8-17)33(29,30)23-14-13-15-3-2-4-20(21(15)23)22-32(27,28)18-9-5-16(6-10-18)24(25)26/h2-12,22H,13-14H2,1H3
InChIKeyOGXXYIBUCJNPFK-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.16
Rot. Bonds7

About N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide

N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide (PubChem CID 24993538) has the molecular formula C21H19N3O7S2 and a molecular weight of 489.53 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide
PubChem CID24993538
Molecular FormulaC21H19N3O7S2
Molecular Weight489.53 g/mol
Exact Mass489.07
IUPAC NameN-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3cccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c32)cc1
InChIInChI=1S/C21H19N3O7S2/c1-31-17-7-11-19(12-8-17)33(29,30)23-14-13-15-3-2-4-20(21(15)23)22-32(27,28)18-9-5-16(6-10-18)24(25)26/h2-12,22H,13-14H2,1H3
InChIKeyOGXXYIBUCJNPFK-UHFFFAOYSA-N
XLogP3.16
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzenesulfonamide
CID 24993537
4-fluoro-N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzenesulfonamide
CID 24993539
N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]acetamide
CID 24993852
N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-2,2-dimethylpropanamide
CID 24993853
N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzamide
CID 24993215
N-[2-(2,3-Dihydro-1H-indol-1-YL)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzene-1-sulfonamide
CID 16028064
1-(4-methoxyphenyl)sulfonyl-N-phenyl-2,3-dihydroindol-7-amine
CID 101902750
N-(4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-amine
CID 101902751
N-(4-chlorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-amine
CID 101902752
N-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-amine
CID 101902753
4-[[1-(4-Methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]amino]phenol
CID 101902754
N-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-amine
CID 101902755

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide (CID 24993538) is N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)N2CCc3cccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c32)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide?
The InChIKey is OGXXYIBUCJNPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S2/c1-31-17-7-11-19(12-8-17)33(29,30)23-14-13-15-3-2-4-20(21(15)23)22-32(27,28)18-9-5-16(6-10-18)24(25)26/h2-12,22H,13-14H2,1H3.
What are the key properties of N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide?
N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide has a molecular weight of 489.53 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 24993538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).