(4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one

C20H21NO3S — CID 177411910

IUPAC(4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H]3CC(=O)CC[C@@]32C)cc1
InChIInChI=1S/C20H21NO3S/c1-14-7-9-16(10-8-14)25(23,24)21-19-6-4-3-5-17(19)18-13-15(22)11-12-20(18,21)2/h3-10,18H,11-13H2,1-2H3/t18-,20-/m0/s1
InChIKeyMCSWQOFVULCZIN-ICSRJNTNSA-N
MW355.46 g/mol
LogP3.80
Rot. Bonds2

About (4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one

(4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one (PubChem CID 177411910) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one.

Molecular Properties

Compound Name(4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one
PubChem CID177411910
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name(4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H]3CC(=O)CC[C@@]32C)cc1
InChIInChI=1S/C20H21NO3S/c1-14-7-9-16(10-8-14)25(23,24)21-19-6-4-3-5-17(19)18-13-15(22)11-12-20(18,21)2/h3-10,18H,11-13H2,1-2H3/t18-,20-/m0/s1
InChIKeyMCSWQOFVULCZIN-ICSRJNTNSA-N
XLogP3.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one
CID 15261495
(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one
CID 101430135
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 139092648
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
1-(4-methylphenyl)sulfonyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132595782
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one
CID 155907249
1-(2-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
CID 42682818
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(3'S,4S)-3'-bromo-3-(4-methylphenyl)sulfonylspiro[1,3-oxazolidine-4,2'-3H-1-benzofuran]-2-one
CID 122387375
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one?
The IUPAC name of (4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one (CID 177411910) is (4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one.
What is the SMILES notation for (4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one?
The canonical SMILES for (4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one is Cc1ccc(S(=O)(=O)N2c3ccccc3[C@@H]3CC(=O)CC[C@@]32C)cc1.
What is the InChIKey of (4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one?
The InChIKey is MCSWQOFVULCZIN-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-14-7-9-16(10-8-14)25(23,24)21-19-6-4-3-5-17(19)18-13-15(22)11-12-20(18,21)2/h3-10,18H,11-13H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of (4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one?
(4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one has a molecular weight of 355.46 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-9a-methyl-9-(4-methylphenyl)sulfonyl-1,2,4,4a-tetrahydrocarbazol-3-one is sourced from PubChem (CID 177411910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).