1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone

C21H21NO3S — CID 14197486

IUPAC1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone
SMILESCC(=O)[C@@]12CC(C)=CC[C@@H]1N(S(=O)(=O)c1ccccc1)c1ccccc12
InChIInChI=1S/C21H21NO3S/c1-15-12-13-20-21(14-15,16(2)23)18-10-6-7-11-19(18)22(20)26(24,25)17-8-4-3-5-9-17/h3-12,20H,13-14H2,1-2H3/t20-,21+/m0/s1
InChIKeyRBTVFWFTBZOZOJ-LEWJYISDSA-N
MW367.47 g/mol
LogP3.83
Rot. Bonds3

About 1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone

1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone (PubChem CID 14197486) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone
PubChem CID14197486
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone
SMILESCC(=O)[C@@]12CC(C)=CC[C@@H]1N(S(=O)(=O)c1ccccc1)c1ccccc12
InChIInChI=1S/C21H21NO3S/c1-15-12-13-20-21(14-15,16(2)23)18-10-6-7-11-19(18)22(20)26(24,25)17-8-4-3-5-9-17/h3-12,20H,13-14H2,1-2H3/t20-,21+/m0/s1
InChIKeyRBTVFWFTBZOZOJ-LEWJYISDSA-N
XLogP3.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4aR,9aS)-2,3-dimethyl-9-(4-methylphenyl)sulfonyl-4,9a-dihydro-1H-carbazol-4a-yl]-2-oxoacetate
CID 10950243
(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
N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide
CID 10695655
(4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one
CID 139072128
2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile
CID 135034849
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CID 102285903
(1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile
CID 157205989
(2S,3S)-1-(benzenesulfonyl)-2,3-dimethyl-2,3-dihydroindole
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N-[(1R,9aR)-9-(benzenesulfonyl)-1-formyl-1,2,3,9a-tetrahydrocarbazol-4-yl]acetamide
CID 14983429
1'-(benzenesulfonyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone?
The IUPAC name of 1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone (CID 14197486) is 1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone.
What is the SMILES notation for 1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone?
The canonical SMILES for 1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone is CC(=O)[C@@]12CC(C)=CC[C@@H]1N(S(=O)(=O)c1ccccc1)c1ccccc12.
What is the InChIKey of 1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone?
The InChIKey is RBTVFWFTBZOZOJ-LEWJYISDSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-15-12-13-20-21(14-15,16(2)23)18-10-6-7-11-19(18)22(20)26(24,25)17-8-4-3-5-9-17/h3-12,20H,13-14H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of 1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone?
1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone has a molecular weight of 367.47 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9aS)-9-(benzenesulfonyl)-3-methyl-4,9a-dihydro-1H-carbazol-4a-yl]ethanone is sourced from PubChem (CID 14197486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).