2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide

C22H25FN6O5S2 — CID 71033937

IUPAC2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)NCCc2cnc3nc2NCCCNS(=O)(=O)c2ccc(O)c(c2)N3)c1
InChIInChI=1S/C22H25FN6O5S2/c1-14-3-5-17(23)20(11-14)36(33,34)27-10-7-15-13-25-22-28-18-12-16(4-6-19(18)30)35(31,32)26-9-2-8-24-21(15)29-22/h3-6,11-13,26-27,30H,2,7-10H2,1H3,(H2,24,25,28,29)
InChIKeyPQKMQYCMIYWDKT-UHFFFAOYSA-N
MW536.61 g/mol
LogP1.99
Rot. Bonds5

About 2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide

2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide (PubChem CID 71033937) has the molecular formula C22H25FN6O5S2 and a molecular weight of 536.61 g/mol. Its IUPAC name is 2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide
PubChem CID71033937
Molecular FormulaC22H25FN6O5S2
Molecular Weight536.61 g/mol
Exact Mass536.13
IUPAC Name2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)NCCc2cnc3nc2NCCCNS(=O)(=O)c2ccc(O)c(c2)N3)c1
InChIInChI=1S/C22H25FN6O5S2/c1-14-3-5-17(23)20(11-14)36(33,34)27-10-7-15-13-25-22-28-18-12-16(4-6-19(18)30)35(31,32)26-9-2-8-24-21(15)29-22/h3-6,11-13,26-27,30H,2,7-10H2,1H3,(H2,24,25,28,29)
InChIKeyPQKMQYCMIYWDKT-UHFFFAOYSA-N
XLogP1.99
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide (CID 71033937) is 2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide is Cc1ccc(F)c(S(=O)(=O)NCCc2cnc3nc2NCCCNS(=O)(=O)c2ccc(O)c(c2)N3)c1.
What is the InChIKey of 2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide?
The InChIKey is PQKMQYCMIYWDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O5S2/c1-14-3-5-17(23)20(11-14)36(33,34)27-10-7-15-13-25-22-28-18-12-16(4-6-19(18)30)35(31,32)26-9-2-8-24-21(15)29-22/h3-6,11-13,26-27,30H,2,7-10H2,1H3,(H2,24,25,28,29).
What are the key properties of 2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide?
2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide has a molecular weight of 536.61 g/mol, XLogP of 1.99, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(17-hydroxy-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-6-yl)ethyl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 71033937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).