3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide

C22H17FN2O3S2 — CID 41151698

IUPAC3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1
InChIInChI=1S/C22H17FN2O3S2/c23-15-6-8-16(9-7-15)30(27,28)11-10-19(26)24-22-25-21-17-3-1-2-13-4-5-14(20(13)17)12-18(21)29-22/h1-3,6-9,12H,4-5,10-11H2,(H,24,25,26)
InChIKeyTTXUUNLYSACEHS-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.49
Rot. Bonds5

About 3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide

3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide (PubChem CID 41151698) has the molecular formula C22H17FN2O3S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide
PubChem CID41151698
Molecular FormulaC22H17FN2O3S2
Molecular Weight440.52 g/mol
Exact Mass440.07
IUPAC Name3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1
InChIInChI=1S/C22H17FN2O3S2/c23-15-6-8-16(9-7-15)30(27,28)11-10-19(26)24-22-25-21-17-3-1-2-13-4-5-14(20(13)17)12-18(21)29-22/h1-3,6-9,12H,4-5,10-11H2,(H,24,25,26)
InChIKeyTTXUUNLYSACEHS-UHFFFAOYSA-N
XLogP4.49
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide (CID 41151698) is 3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide is O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc2c(cc3c4c(cccc42)CC3)s1.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide?
The InChIKey is TTXUUNLYSACEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S2/c23-15-6-8-16(9-7-15)30(27,28)11-10-19(26)24-22-25-21-17-3-1-2-13-4-5-14(20(13)17)12-18(21)29-22/h1-3,6-9,12H,4-5,10-11H2,(H,24,25,26).
What are the key properties of 3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide?
3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide has a molecular weight of 440.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)propanamide is sourced from PubChem (CID 41151698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).