[2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

C30H23F3N2O5S — CID 57139439

IUPAC[2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESNC(=O)C1c2ccc(OC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2CC1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H23F3N2O5S/c31-30(32,33)20-12-10-18(11-13-20)23-8-4-5-9-25(23)29(37)40-21-14-15-24-19(16-21)17-26(27(24)28(34)36)35-41(38,39)22-6-2-1-3-7-22/h1-16,26-27,35H,17H2,(H2,34,36)
InChIKeyRJEDBCNSLDQAGD-UHFFFAOYSA-N
MW580.58 g/mol
LogP5.06
Rot. Bonds7

About [2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

[2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 57139439) has the molecular formula C30H23F3N2O5S and a molecular weight of 580.58 g/mol. Its IUPAC name is [2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID57139439
Molecular FormulaC30H23F3N2O5S
Molecular Weight580.58 g/mol
Exact Mass580.13
IUPAC Name[2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESNC(=O)C1c2ccc(OC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2CC1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H23F3N2O5S/c31-30(32,33)20-12-10-18(11-13-20)23-8-4-5-9-25(23)29(37)40-21-14-15-24-19(16-21)17-26(27(24)28(34)36)35-41(38,39)22-6-2-1-3-7-22/h1-16,26-27,35H,17H2,(H2,34,36)
InChIKeyRJEDBCNSLDQAGD-UHFFFAOYSA-N
XLogP5.06
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.58
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 57139439) is [2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is NC(=O)C1c2ccc(OC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2CC1NS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is RJEDBCNSLDQAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O5S/c31-30(32,33)20-12-10-18(11-13-20)23-8-4-5-9-25(23)29(37)40-21-14-15-24-19(16-21)17-26(27(24)28(34)36)35-41(38,39)22-6-2-1-3-7-22/h1-16,26-27,35H,17H2,(H2,34,36).
What are the key properties of [2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 580.58 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonamido)-1-carbamoyl-2,3-dihydro-1H-inden-5-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 57139439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).