4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C22H16F3N3O5S — CID 37163279

IUPAC4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H16F3N3O5S/c23-22(24,25)16-2-1-3-17(12-16)26-34(32,33)19-8-5-15(6-9-19)21(29)27-11-10-14-4-7-18(28(30)31)13-20(14)27/h1-9,12-13,26H,10-11H2
InChIKeyVVHIFOQSCWPHPT-UHFFFAOYSA-N
MW491.45 g/mol
LogP4.62
Rot. Bonds5

About 4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 37163279) has the molecular formula C22H16F3N3O5S and a molecular weight of 491.45 g/mol. Its IUPAC name is 4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID37163279
Molecular FormulaC22H16F3N3O5S
Molecular Weight491.45 g/mol
Exact Mass491.08
IUPAC Name4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H16F3N3O5S/c23-22(24,25)16-2-1-3-17(12-16)26-34(32,33)19-8-5-15(6-9-19)21(29)27-11-10-14-4-7-18(28(30)31)13-20(14)27/h1-9,12-13,26H,10-11H2
InChIKeyVVHIFOQSCWPHPT-UHFFFAOYSA-N
XLogP4.62
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)phenyl]benzenesulfonamide
CID 37162744
1-benzoyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17247827
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
4-(4-hydroxypiperidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 134014786
4-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 26593345
4-[4-(dimethylamino)piperidine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 55644519
N-cyclopropyl-3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 37161956
1-(1-benzoyl-2,3-dihydroindol-6-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 46384446
4-(2,3-dihydroindole-1-carbonyl)-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 26681039
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 16582546
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 37163279) is 4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is O=C(c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is VVHIFOQSCWPHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O5S/c23-22(24,25)16-2-1-3-17(12-16)26-34(32,33)19-8-5-15(6-9-19)21(29)27-11-10-14-4-7-18(28(30)31)13-20(14)27/h1-9,12-13,26H,10-11H2.
What are the key properties of 4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 491.45 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 37163279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).