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

C26H36N2O4S — CID 91371771

IUPACN-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]-4-hydroxy-N,2-dimethylbenzenesulfonamide
SMILESCc1cc(O)ccc1S(=O)(=O)N(C)N1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C26H36N2O4S/c1-17-16-18(29)7-9-22(17)33(31,32)27(4)28-23-10-8-19-20-6-5-13-25(20,2)14-11-21(19)26(23,3)15-12-24(28)30/h7,9,12,15-16,19-21,23,29H,5-6,8,10-11,13-14H2,1-4H3/t19-,20-,21+,23?,25-,26+/m0/s1
InChIKeyMTDMCXPYIDOXJO-WWXOKWJISA-N
MW472.65 g/mol
LogP4.64
Rot. Bonds3

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

N-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]-4-hydroxy-N,2-dimethylbenzenesulfonamide (PubChem CID 91371771) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is N-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]-4-hydroxy-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]-4-hydroxy-N,2-dimethylbenzenesulfonamide
PubChem CID91371771
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC NameN-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]-4-hydroxy-N,2-dimethylbenzenesulfonamide
SMILESCc1cc(O)ccc1S(=O)(=O)N(C)N1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C26H36N2O4S/c1-17-16-18(29)7-9-22(17)33(31,32)27(4)28-23-10-8-19-20-6-5-13-25(20,2)14-11-21(19)26(23,3)15-12-24(28)30/h7,9,12,15-16,19-21,23,29H,5-6,8,10-11,13-14H2,1-4H3/t19-,20-,21+,23?,25-,26+/m0/s1
InChIKeyMTDMCXPYIDOXJO-WWXOKWJISA-N
XLogP4.64
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]-4-hydroxy-N,2-dimethylbenzenesulfonamide?
The IUPAC name of N-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]-4-hydroxy-N,2-dimethylbenzenesulfonamide (CID 91371771) is N-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]-4-hydroxy-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]-4-hydroxy-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]-4-hydroxy-N,2-dimethylbenzenesulfonamide is Cc1cc(O)ccc1S(=O)(=O)N(C)N1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of N-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]-4-hydroxy-N,2-dimethylbenzenesulfonamide?
The InChIKey is MTDMCXPYIDOXJO-WWXOKWJISA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-17-16-18(29)7-9-22(17)33(31,32)27(4)28-23-10-8-19-20-6-5-13-25(20,2)14-11-21(19)26(23,3)15-12-24(28)30/h7,9,12,15-16,19-21,23,29H,5-6,8,10-11,13-14H2,1-4H3/t19-,20-,21+,23?,25-,26+/m0/s1.
What are the key properties of N-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]-4-hydroxy-N,2-dimethylbenzenesulfonamide?
N-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]-4-hydroxy-N,2-dimethylbenzenesulfonamide has a molecular weight of 472.65 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-yl]-4-hydroxy-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 91371771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).