3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide

C24H23N3O5S — CID 4207675

IUPAC3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide
SMILESCN1c2ccccc2C(C)(C)C12Cc1cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc1O2
InChIInChI=1S/C24H23N3O5S/c1-23(2)20-9-4-5-10-21(20)26(3)24(23)15-16-13-17(11-12-22(16)32-24)25-33(30,31)19-8-6-7-18(14-19)27(28)29/h4-14,25H,15H2,1-3H3
InChIKeyDSSMFUNWQFJRDM-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.45
Rot. Bonds4

About 3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide

3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide (PubChem CID 4207675) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide
PubChem CID4207675
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide
SMILESCN1c2ccccc2C(C)(C)C12Cc1cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc1O2
InChIInChI=1S/C24H23N3O5S/c1-23(2)20-9-4-5-10-21(20)26(3)24(23)15-16-13-17(11-12-22(16)32-24)25-33(30,31)19-8-6-7-18(14-19)27(28)29/h4-14,25H,15H2,1-3H3
InChIKeyDSSMFUNWQFJRDM-UHFFFAOYSA-N
XLogP4.45
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.45
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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Related Compounds

N-(1',3',3'-trimethylspiro[3H-benzo[g][1]benzofuran-2,2'-indole]-5-yl)benzenesulfonamide
CID 25048163
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide
CID 16825779
5a,6,10b-trimethyl-2-nitro-11H-chromeno[2,3-b]indole
CID 139243709
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide
CID 40958950
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-nitrobenzenesulfonamide
CID 40958491
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
CID 2906277
N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397
[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
CID 52940009
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide?
The IUPAC name of 3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide (CID 4207675) is 3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide?
The canonical SMILES for 3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide is CN1c2ccccc2C(C)(C)C12Cc1cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc1O2.
What is the InChIKey of 3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide?
The InChIKey is DSSMFUNWQFJRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-23(2)20-9-4-5-10-21(20)26(3)24(23)15-16-13-17(11-12-22(16)32-24)25-33(30,31)19-8-6-7-18(14-19)27(28)29/h4-14,25H,15H2,1-3H3.
What are the key properties of 3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide?
3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide has a molecular weight of 465.53 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(1',3',3'-trimethylspiro[3H-1-benzofuran-2,2'-indole]-5-yl)benzenesulfonamide is sourced from PubChem (CID 4207675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).