(4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one

C19H18N2O6S — CID 139072128

IUPAC(4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one
SMILESCO[C@@H]1CC(=O)C[C@@H]2N(S(=O)(=O)c3ccccc3)c3ccccc3[C@@]21[N+](=O)[O-]
InChIInChI=1S/C19H18N2O6S/c1-27-18-12-13(22)11-17-19(18,21(23)24)15-9-5-6-10-16(15)20(17)28(25,26)14-7-3-2-4-8-14/h2-10,17-18H,11-12H2,1H3/t17-,18+,19+/m0/s1
InChIKeyNMMNRZDBSZDAJQ-IPMKNSEASA-N
MW402.43 g/mol
LogP2.11
Rot. Bonds4

About (4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one

(4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one (PubChem CID 139072128) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is (4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one.

Molecular Properties

Compound Name(4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one
PubChem CID139072128
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name(4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one
SMILESCO[C@@H]1CC(=O)C[C@@H]2N(S(=O)(=O)c3ccccc3)c3ccccc3[C@@]21[N+](=O)[O-]
InChIInChI=1S/C19H18N2O6S/c1-27-18-12-13(22)11-17-19(18,21(23)24)15-9-5-6-10-16(15)20(17)28(25,26)14-7-3-2-4-8-14/h2-10,17-18H,11-12H2,1H3/t17-,18+,19+/m0/s1
InChIKeyNMMNRZDBSZDAJQ-IPMKNSEASA-N
XLogP2.11
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-4-methoxy-9-(4-methylphenyl)sulfonyl-4a,6-dinitro-1,3,4,9a-tetrahydrocarbazol-2-one
CID 139189880
ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate
CID 139050695
(5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline
CID 154709295
[(4R,4aR,9aS)-4-methoxy-2-oxo-9-(trifluoromethylsulfonyl)-1,3,4,9a-tetrahydrocarbazol-4a-yl] N,N-diethylcarbamate
CID 101433395
N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide
CID 10695655
(1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile
CID 172908256
(2R,6R)-1-(benzenesulfonyl)-2-methoxy-6-phenylpiperidin-4-one
CID 132572092
methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate
CID 10950243
1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone
CID 14197486
(3R,4S)-1-(benzenesulfonyl)-3-methoxy-4-phenylazetidin-2-one
CID 16757039
(1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
CID 177392311
(2S,3S)-1-(benzenesulfonyl)-2,3-dimethyl-2,3-dihydroindole
CID 92533105

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one?
The IUPAC name of (4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one (CID 139072128) is (4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one.
What is the SMILES notation for (4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one?
The canonical SMILES for (4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one is CO[C@@H]1CC(=O)C[C@@H]2N(S(=O)(=O)c3ccccc3)c3ccccc3[C@@]21[N+](=O)[O-].
What is the InChIKey of (4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one?
The InChIKey is NMMNRZDBSZDAJQ-IPMKNSEASA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-27-18-12-13(22)11-17-19(18,21(23)24)15-9-5-6-10-16(15)20(17)28(25,26)14-7-3-2-4-8-14/h2-10,17-18H,11-12H2,1H3/t17-,18+,19+/m0/s1.
What are the key properties of (4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one?
(4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one has a molecular weight of 402.43 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one is sourced from PubChem (CID 139072128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).