11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C19H21N3O4S2 — CID 42794581

IUPAC11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)c1ccc(OC)cc1)C3
InChIInChI=1S/C19H21N3O4S2/c1-3-9-21-12-20-18-17(19(21)23)15-8-10-22(11-16(15)27-18)28(24,25)14-6-4-13(26-2)5-7-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyBQRPVUCJYGZBIK-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.62
Rot. Bonds5

About 11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 42794581) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID42794581
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)c1ccc(OC)cc1)C3
InChIInChI=1S/C19H21N3O4S2/c1-3-9-21-12-20-18-17(19(21)23)15-8-10-22(11-16(15)27-18)28(24,25)14-6-4-13(26-2)5-7-14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyBQRPVUCJYGZBIK-UHFFFAOYSA-N
XLogP2.62
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42796103
11-(4-fluorophenyl)sulfonyl-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794570
11-(benzenesulfonyl)-4-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794588
4-[2-(2-methoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide
CID 155524156
N-butyl-4-[2-(4-methoxyphenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42796089
11-(3-phenylpropanoyl)-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7415556
11-methylsulfonyl-4-[2-(4-quinolin-8-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 10279819
(7S)-7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26349526
tert-butyl 3-oxo-4-[2-(2,4,6-trimethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155517718
5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 42800256
3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39791294
11-(2,2-diphenylacetyl)-4-[2-(2-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795639

Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 42794581) is 11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)c1ccc(OC)cc1)C3.
What is the InChIKey of 11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is BQRPVUCJYGZBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-3-9-21-12-20-18-17(19(21)23)15-8-10-22(11-16(15)27-18)28(24,25)14-6-4-13(26-2)5-7-14/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 419.53 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 42794581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).