(18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one

C21H25NO3S — CID 58665738

IUPAC(18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one
SMILESC[C@]12CCC3c4ccc5c(ccn5S(C)(=O)=O)c4CCC3C1CCC2=O
InChIInChI=1S/C21H25NO3S/c1-21-11-9-15-13-5-7-19-17(10-12-22(19)26(2,24)25)14(13)3-4-16(15)18(21)6-8-20(21)23/h5,7,10,12,15-16,18H,3-4,6,8-9,11H2,1-2H3/t15?,16?,18?,21-/m0/s1
InChIKeyWRKABDVOWWKEHY-MGGPMZQCSA-N
MW371.50 g/mol
LogP3.87
Rot. Bonds1

About (18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one

(18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one (PubChem CID 58665738) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is (18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one.

Molecular Properties

Compound Name(18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one
PubChem CID58665738
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name(18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one
SMILESC[C@]12CCC3c4ccc5c(ccn5S(C)(=O)=O)c4CCC3C1CCC2=O
InChIInChI=1S/C21H25NO3S/c1-21-11-9-15-13-5-7-19-17(10-12-22(19)26(2,24)25)14(13)3-4-16(15)18(21)6-8-20(21)23/h5,7,10,12,15-16,18H,3-4,6,8-9,11H2,1-2H3/t15?,16?,18?,21-/m0/s1
InChIKeyWRKABDVOWWKEHY-MGGPMZQCSA-N
XLogP3.87
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one with MolForge

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Related Compounds

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CID 10404932
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2-[1-(4-Methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one
CID 162420523
1-[1-[(4-Fluorophenyl)methyl]-4,6-dimethylindol-5-yl]-4,4-dimethylpentan-2-one
CID 58270949
3-(Benzenesulfonyl)-7-fluoro-7,8-dihydrocyclopenta[e]indol-6-one
CID 142413281
5-[6-Fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-5-methylhexan-2-one
CID 157458255
1-Methyl-3-methylsulfonylbenzo[e]indole
CID 10967214
(2R,3S,6R)-3-ethenyl-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),8,11,13-tetraene-4,16-dione
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CID 129787796
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CID 134906653
4,5,5-trimethyl-1-(4-methylphenyl)sulfonyl-4H-benzo[cd]indol-3-one
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1-[3-(1-Methylsulfonylindol-3-yl)phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of (18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one?
The IUPAC name of (18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one (CID 58665738) is (18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one.
What is the SMILES notation for (18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one?
The canonical SMILES for (18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one is C[C@]12CCC3c4ccc5c(ccn5S(C)(=O)=O)c4CCC3C1CCC2=O.
What is the InChIKey of (18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one?
The InChIKey is WRKABDVOWWKEHY-MGGPMZQCSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-21-11-9-15-13-5-7-19-17(10-12-22(19)26(2,24)25)14(13)3-4-16(15)18(21)6-8-20(21)23/h5,7,10,12,15-16,18H,3-4,6,8-9,11H2,1-2H3/t15?,16?,18?,21-/m0/s1.
What are the key properties of (18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one?
(18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one has a molecular weight of 371.50 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-18-methyl-6-methylsulfonyl-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-2(10),3,5(9),7-tetraen-17-one is sourced from PubChem (CID 58665738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).