(4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one

C20H19N3O8S — CID 139189880

IUPAC(4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one
SMILESCO[C@@H]1CC(=O)C[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3ccc([N+](=O)[O-])cc3[C@@]21[N+](=O)[O-]
InChIInChI=1S/C20H19N3O8S/c1-12-3-6-15(7-4-12)32(29,30)21-17-8-5-13(22(25)26)9-16(17)20(23(27)28)18(21)10-14(24)11-19(20)31-2/h3-9,18-19H,10-11H2,1-2H3/t18-,19+,20+/m0/s1
InChIKeyXPMKWCKKIRTUJN-XUVXKRRUSA-N
MW461.45 g/mol
LogP2.33
Rot. Bonds5

About (4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one

(4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one (PubChem CID 139189880) has the molecular formula C20H19N3O8S and a molecular weight of 461.45 g/mol. Its IUPAC name is (4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one.

Molecular Properties

Compound Name(4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one
PubChem CID139189880
Molecular FormulaC20H19N3O8S
Molecular Weight461.45 g/mol
Exact Mass461.09
IUPAC Name(4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one
SMILESCO[C@@H]1CC(=O)C[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3ccc([N+](=O)[O-])cc3[C@@]21[N+](=O)[O-]
InChIInChI=1S/C20H19N3O8S/c1-12-3-6-15(7-4-12)32(29,30)21-17-8-5-13(22(25)26)9-16(17)20(23(27)28)18(21)10-14(24)11-19(20)31-2/h3-9,18-19H,10-11H2,1-2H3/t18-,19+,20+/m0/s1
InChIKeyXPMKWCKKIRTUJN-XUVXKRRUSA-N
XLogP2.33
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one
CID 139072128
[1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol
CID 139227850
triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium
CID 177360691
2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 594036
1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
CID 10432357
2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 3916547
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
1-(2-methoxy-5-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole
CID 110287385
1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline
CID 134926206
(5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline
CID 154709295
(1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile
CID 172908256
1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine
CID 75486201

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one?
The IUPAC name of (4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one (CID 139189880) is (4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one.
What is the SMILES notation for (4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one?
The canonical SMILES for (4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one is CO[C@@H]1CC(=O)C[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3ccc([N+](=O)[O-])cc3[C@@]21[N+](=O)[O-].
What is the InChIKey of (4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one?
The InChIKey is XPMKWCKKIRTUJN-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H19N3O8S/c1-12-3-6-15(7-4-12)32(29,30)21-17-8-5-13(22(25)26)9-16(17)20(23(27)28)18(21)10-14(24)11-19(20)31-2/h3-9,18-19H,10-11H2,1-2H3/t18-,19+,20+/m0/s1.
What are the key properties of (4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one?
(4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one has a molecular weight of 461.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,9aS)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one is sourced from PubChem (CID 139189880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).