1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide

C15H11N3O6S — CID 129218557

IUPAC1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O6S/c16-25(23,24)11-5-6-13-12(7-11)14(19)15(20)17(13)8-9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H2,16,23,24)
InChIKeySXGPALQOTAXAEA-UHFFFAOYSA-N
MW361.34 g/mol
LogP0.97
Rot. Bonds4

About 1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide

1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide (PubChem CID 129218557) has the molecular formula C15H11N3O6S and a molecular weight of 361.34 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide
PubChem CID129218557
Molecular FormulaC15H11N3O6S
Molecular Weight361.34 g/mol
Exact Mass361.04
IUPAC Name1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O6S/c16-25(23,24)11-5-6-13-12(7-11)14(19)15(20)17(13)8-9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H2,16,23,24)
InChIKeySXGPALQOTAXAEA-UHFFFAOYSA-N
XLogP0.97
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

2,3-dioxo-1-(pyridin-4-ylmethyl)indole-5-sulfonamide
CID 166625805
2,3-dioxo-1-[(4-propan-2-ylphenyl)methyl]indole-5-sulfonamide
CID 129218462
4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid
CID 129218422
5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622
ethyl 5-[(5-nitro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate
CID 3541452
1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid
CID 129219106
5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
CID 43197084
5-amino-1-benzylindole-2,3-dione
CID 53306407
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782766
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387358

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide (CID 129218557) is 1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide is NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide?
The InChIKey is SXGPALQOTAXAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6S/c16-25(23,24)11-5-6-13-12(7-11)14(19)15(20)17(13)8-9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H2,16,23,24).
What are the key properties of 1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide?
1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide has a molecular weight of 361.34 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-2,3-dioxoindole-5-sulfonamide is sourced from PubChem (CID 129218557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).