N-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide

C25H33ClN2O3S — CID 91421488

IUPACN-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3N(NS(C)(=O)=O)C(=O)C(c4ccccc4Cl)=C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C25H33ClN2O3S/c1-24-13-6-8-19(24)17-10-11-22-25(2,20(17)12-14-24)15-18(16-7-4-5-9-21(16)26)23(29)28(22)27-32(3,30)31/h4-5,7,9,15,17,19-20,22,27H,6,8,10-14H2,1-3H3/t17-,19-,20+,22?,24-,25+/m0/s1
InChIKeyHVDKPOLXVLXGIG-AYHUAJCPSA-N
MW477.07 g/mol
LogP5.03
Rot. Bonds3

About N-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide

N-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide (PubChem CID 91421488) has the molecular formula C25H33ClN2O3S and a molecular weight of 477.07 g/mol. Its IUPAC name is N-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide
PubChem CID91421488
Molecular FormulaC25H33ClN2O3S
Molecular Weight477.07 g/mol
Exact Mass476.19
IUPAC NameN-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3N(NS(C)(=O)=O)C(=O)C(c4ccccc4Cl)=C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C25H33ClN2O3S/c1-24-13-6-8-19(24)17-10-11-22-25(2,20(17)12-14-24)15-18(16-7-4-5-9-21(16)26)23(29)28(22)27-32(3,30)31/h4-5,7,9,15,17,19-20,22,27H,6,8,10-14H2,1-3H3/t17-,19-,20+,22?,24-,25+/m0/s1
InChIKeyHVDKPOLXVLXGIG-AYHUAJCPSA-N
XLogP5.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.07
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide?
The IUPAC name of N-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide (CID 91421488) is N-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide is C[C@@]12CCC[C@H]1[C@@H]1CCC3N(NS(C)(=O)=O)C(=O)C(c4ccccc4Cl)=C[C@]3(C)[C@@H]1CC2.
What is the InChIKey of N-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide?
The InChIKey is HVDKPOLXVLXGIG-AYHUAJCPSA-N. The full InChI is InChI=1S/C25H33ClN2O3S/c1-24-13-6-8-19(24)17-10-11-22-25(2,20(17)12-14-24)15-18(16-7-4-5-9-21(16)26)23(29)28(22)27-32(3,30)31/h4-5,7,9,15,17,19-20,22,27H,6,8,10-14H2,1-3H3/t17-,19-,20+,22?,24-,25+/m0/s1.
What are the key properties of N-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide?
N-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide has a molecular weight of 477.07 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,3bS,9aS,9bR,11aS)-8-(2-chlorophenyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]methanesulfonamide is sourced from PubChem (CID 91421488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).