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

C19H20FN3O3S2 — CID 42794570

IUPAC11-(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
SMILESCC(C)Cn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)c1ccc(F)cc1)C3
InChIInChI=1S/C19H20FN3O3S2/c1-12(2)9-22-11-21-18-17(19(22)24)15-7-8-23(10-16(15)27-18)28(25,26)14-5-3-13(20)4-6-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyIKAUWANKRBIXNN-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.00
Rot. Bonds4

About 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

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 (PubChem CID 42794570) has the molecular formula C19H20FN3O3S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID42794570
Molecular FormulaC19H20FN3O3S2
Molecular Weight421.52 g/mol
Exact Mass421.09
IUPAC Name11-(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
SMILESCC(C)Cn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)c1ccc(F)cc1)C3
InChIInChI=1S/C19H20FN3O3S2/c1-12(2)9-22-11-21-18-17(19(22)24)15-7-8-23(10-16(15)27-18)28(25,26)14-5-3-13(20)4-6-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyIKAUWANKRBIXNN-UHFFFAOYSA-N
XLogP3.00
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-(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
11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7350212
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
7-(4-cyclopentylpiperazin-1-yl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118755560
11-[(4-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 749297
4-[2-(2-methoxyphenyl)ethyl]-11-piperidin-1-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 155543528
(7R)-3-[(4-fluorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 731255
11-(2-fluorobenzoyl)-4-[(4-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794463
11-(4-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795608
7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860389

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)c1ccc(F)cc1)C3.
What is the InChIKey of 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?
The InChIKey is IKAUWANKRBIXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S2/c1-12(2)9-22-11-21-18-17(19(22)24)15-7-8-23(10-16(15)27-18)28(25,26)14-5-3-13(20)4-6-14/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 421.52 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42794570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).