2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide

C24H21F3N2O5S — CID 2728268

IUPAC2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccc(C)c2c1CCC2
InChIInChI=1S/C24H21F3N2O5S/c1-14-7-10-21(19-5-3-4-18(14)19)34-22-11-8-16(24(25,26)27)12-20(22)28-35(32,33)23-13-17(29(30)31)9-6-15(23)2/h6-13,28H,3-5H2,1-2H3
InChIKeyLQOUHFIBUBHGLH-UHFFFAOYSA-N
MW506.50 g/mol
LogP6.31
Rot. Bonds6

About 2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide

2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide (PubChem CID 2728268) has the molecular formula C24H21F3N2O5S and a molecular weight of 506.50 g/mol. Its IUPAC name is 2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide
PubChem CID2728268
Molecular FormulaC24H21F3N2O5S
Molecular Weight506.50 g/mol
Exact Mass506.11
IUPAC Name2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccc(C)c2c1CCC2
InChIInChI=1S/C24H21F3N2O5S/c1-14-7-10-21(19-5-3-4-18(14)19)34-22-11-8-16(24(25,26)27)12-20(22)28-35(32,33)23-13-17(29(30)31)9-6-15(23)2/h6-13,28H,3-5H2,1-2H3
InChIKeyLQOUHFIBUBHGLH-UHFFFAOYSA-N
XLogP6.31
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.50
LogP ≤ 56.31
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide (CID 2728268) is 2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccc(C)c2c1CCC2.
What is the InChIKey of 2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide?
The InChIKey is LQOUHFIBUBHGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5S/c1-14-7-10-21(19-5-3-4-18(14)19)34-22-11-8-16(24(25,26)27)12-20(22)28-35(32,33)23-13-17(29(30)31)9-6-15(23)2/h6-13,28H,3-5H2,1-2H3.
What are the key properties of 2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide?
2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide has a molecular weight of 506.50 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)phenyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 2728268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).