3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene

C17H15ClN2O2S — CID 25073427

IUPAC3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
SMILESO=S(=O)(c1cccc(Cl)c1)n1cc2c3c(cccc31)CNCC2
InChIInChI=1S/C17H15ClN2O2S/c18-14-4-2-5-15(9-14)23(21,22)20-11-13-7-8-19-10-12-3-1-6-16(20)17(12)13/h1-6,9,11,19H,7-8,10H2
InChIKeyXYDMEXRIHZGAEP-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.18
Rot. Bonds2

About 3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene

3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene (PubChem CID 25073427) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
PubChem CID25073427
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
SMILESO=S(=O)(c1cccc(Cl)c1)n1cc2c3c(cccc31)CNCC2
InChIInChI=1S/C17H15ClN2O2S/c18-14-4-2-5-15(9-14)23(21,22)20-11-13-7-8-19-10-12-3-1-6-16(20)17(12)13/h1-6,9,11,19H,7-8,10H2
InChIKeyXYDMEXRIHZGAEP-UHFFFAOYSA-N
XLogP3.18
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-ylsulfonyl)benzonitrile
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CID 170556024
3-chloro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzenesulfonamide
CID 80547847
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CID 118648029
1-(benzenesulfonyl)-4,5-dihydro-3H-benzo[cd]indol-5-ol
CID 21258568
3-(benzenesulfonyl)-11-methyl-3,11-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
CID 25072813
1-(benzenesulfonyl)-4,5-dihydro-3H-benzo[cd]indol-4-amine
CID 71458811
7-(4-chloroindol-1-yl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10155466
7-(3-benzylindol-1-yl)sulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 10179254
3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene
CID 22567442
2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline
CID 10385820
11-(3-methoxyphenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
CID 53328000

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
The IUPAC name of 3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene (CID 25073427) is 3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene.
What is the SMILES notation for 3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
The canonical SMILES for 3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene is O=S(=O)(c1cccc(Cl)c1)n1cc2c3c(cccc31)CNCC2.
What is the InChIKey of 3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
The InChIKey is XYDMEXRIHZGAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c18-14-4-2-5-15(9-14)23(21,22)20-11-13-7-8-19-10-12-3-1-6-16(20)17(12)13/h1-6,9,11,19H,7-8,10H2.
What are the key properties of 3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene has a molecular weight of 346.84 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene is sourced from PubChem (CID 25073427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).