5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C21H17N3O3S — CID 91632472

IUPAC5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3ccccn13)CCN(S(=O)(=O)c1cccc3ccccc13)C2
InChIInChI=1S/C21H17N3O3S/c25-21-17-14-23(13-11-18(17)22-20-10-3-4-12-24(20)21)28(26,27)19-9-5-7-15-6-1-2-8-16(15)19/h1-10,12H,11,13-14H2
InChIKeyPSKHOVJKIUMHEI-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.59
Rot. Bonds2

About 5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632472) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632472
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3ccccn13)CCN(S(=O)(=O)c1cccc3ccccc13)C2
InChIInChI=1S/C21H17N3O3S/c25-21-17-14-23(13-11-18(17)22-20-10-3-4-12-24(20)21)28(26,27)19-9-5-7-15-6-1-2-8-16(15)19/h1-10,12H,11,13-14H2
InChIKeyPSKHOVJKIUMHEI-UHFFFAOYSA-N
XLogP2.59
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 8151863
8-fluoro-2-((4-fluoro-2-methylphenyl)sulfonyl)-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632612
2-((4-cyclohexylphenyl)sulfonyl)-8-fluoro-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632583
2-(3-Fluorophenyl)-6-naphthalen-1-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135460821
5-(5,6,7,8-Tetrahydronaphthalene-2-sulfonyl)-1,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),9,11,13-tetraen-2-one
CID 91632468
7,9-Dichloro-8-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 2461312
3-(4-Naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 16614730
(1-Naphthalen-2-ylsulfonylpiperidin-4-yl)-(2-propan-2-ylimino-1-pyridinyl)methanone
CID 24618920
7-Methyl-3-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 43056875
2-(Naphthalen-2-ylsulfonylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 87038288
13-Chloro-5-(2,3,5,6-tetramethylphenyl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 92127910
N-methyl-N-[2-oxo-2-(2-propan-2-ylimino-1-pyridinyl)ethyl]naphthalene-2-sulfonamide
CID 133948856

Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632472) is 5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=c1c2c(nc3ccccn13)CCN(S(=O)(=O)c1cccc3ccccc13)C2.
What is the InChIKey of 5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is PSKHOVJKIUMHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-21-17-14-23(13-11-18(17)22-20-10-3-4-12-24(20)21)28(26,27)19-9-5-7-15-6-1-2-8-16(15)19/h1-10,12H,11,13-14H2.
What are the key properties of 5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 391.45 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-naphthalen-1-ylsulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).