6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione

C25H22N2O7S — CID 158923497

IUPAC6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione
SMILESCC1CC(=O)CC2C1C(=O)C(=O)C1C(c3ccccc3)=CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C12
InChIInChI=1S/C25H22N2O7S/c1-14-11-17(28)12-19-21(14)24(29)25(30)22-20(15-5-3-2-4-6-15)13-26(23(19)22)35(33,34)18-9-7-16(8-10-18)27(31)32/h2-10,13-14,19,21-23H,11-12H2,1H3
InChIKeyRCKBIRSESVRJKA-UHFFFAOYSA-N
MW494.53 g/mol
LogP3.01
Rot. Bonds4

About 6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione

6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione (PubChem CID 158923497) has the molecular formula C25H22N2O7S and a molecular weight of 494.53 g/mol. Its IUPAC name is 6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione.

Molecular Properties

Compound Name6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione
PubChem CID158923497
Molecular FormulaC25H22N2O7S
Molecular Weight494.53 g/mol
Exact Mass494.11
IUPAC Name6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione
SMILESCC1CC(=O)CC2C1C(=O)C(=O)C1C(c3ccccc3)=CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C12
InChIInChI=1S/C25H22N2O7S/c1-14-11-17(28)12-19-21(14)24(29)25(30)22-20(15-5-3-2-4-6-15)13-26(23(19)22)35(33,34)18-9-7-16(8-10-18)27(31)32/h2-10,13-14,19,21-23H,11-12H2,1H3
InChIKeyRCKBIRSESVRJKA-UHFFFAOYSA-N
XLogP3.01
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,4-dibenzyl-5-methyl-1-(4-nitrophenyl)sulfonyl-2,4-dihydropyridin-3-one
CID 139253605
(2S,6S)-2-methyl-4-(4-nitrophenyl)sulfonyl-6-phenylmorpholine
CID 95220723
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
N-[1-(benzenesulfonyl)-4-phenyl-3,6-dihydro-2H-pyridin-3-yl]-4-nitrobenzamide
CID 46946330
(3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde
CID 164685178
(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 99779560
3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 79867888
1-(4-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine
CID 101053011
(5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione
CID 102335486
(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
CID 7319813
3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one
CID 175772702
1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
CID 54576608

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione?
The IUPAC name of 6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione (CID 158923497) is 6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione.
What is the SMILES notation for 6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione?
The canonical SMILES for 6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione is CC1CC(=O)CC2C1C(=O)C(=O)C1C(c3ccccc3)=CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C12.
What is the InChIKey of 6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione?
The InChIKey is RCKBIRSESVRJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7S/c1-14-11-17(28)12-19-21(14)24(29)25(30)22-20(15-5-3-2-4-6-15)13-26(23(19)22)35(33,34)18-9-7-16(8-10-18)27(31)32/h2-10,13-14,19,21-23H,11-12H2,1H3.
What are the key properties of 6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione?
6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione has a molecular weight of 494.53 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(4-nitrophenyl)sulfonyl-3-phenyl-5a,6,7,9,9a,9b-hexahydro-3aH-benzo[g]indole-4,5,8-trione is sourced from PubChem (CID 158923497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).