N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide

C26H33F3N2O4S — CID 59691411

IUPACN-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NS(=O)(=O)c5ccccc5OC(F)(F)F)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H33F3N2O4S/c1-24-14-12-18-16(8-11-22-25(18,2)15-13-23(32)31(22)3)17(24)9-10-21(24)30-36(33,34)20-7-5-4-6-19(20)35-26(27,28)29/h4-7,13,15-18,21-22,30H,8-12,14H2,1-3H3/t16-,17-,18-,21-,22+,24-,25+/m0/s1
InChIKeyRLQXTKSJUSBOJF-XUKKSVFASA-N
MW526.62 g/mol
LogP4.87
Rot. Bonds4

About N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide

N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 59691411) has the molecular formula C26H33F3N2O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID59691411
Molecular FormulaC26H33F3N2O4S
Molecular Weight526.62 g/mol
Exact Mass526.21
IUPAC NameN-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NS(=O)(=O)c5ccccc5OC(F)(F)F)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H33F3N2O4S/c1-24-14-12-18-16(8-11-22-25(18,2)15-13-23(32)31(22)3)17(24)9-10-21(24)30-36(33,34)20-7-5-4-6-19(20)35-26(27,28)29/h4-7,13,15-18,21-22,30H,8-12,14H2,1-3H3/t16-,17-,18-,21-,22+,24-,25+/m0/s1
InChIKeyRLQXTKSJUSBOJF-XUKKSVFASA-N
XLogP4.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide (CID 59691411) is N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NS(=O)(=O)c5ccccc5OC(F)(F)F)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is RLQXTKSJUSBOJF-XUKKSVFASA-N. The full InChI is InChI=1S/C26H33F3N2O4S/c1-24-14-12-18-16(8-11-22-25(18,2)15-13-23(32)31(22)3)17(24)9-10-21(24)30-36(33,34)20-7-5-4-6-19(20)35-26(27,28)29/h4-7,13,15-18,21-22,30H,8-12,14H2,1-3H3/t16-,17-,18-,21-,22+,24-,25+/m0/s1.
What are the key properties of N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 526.62 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 59691411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).