3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide

C22H24N6O4S2 — CID 11785326

IUPAC3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(Cc2cc3c(s2)COc2cnc(Nc4cccc(S(N)(=O)=O)c4)nc2-3)CC1
InChIInChI=1S/C22H24N6O4S2/c1-14(29)28-7-5-27(6-8-28)12-16-10-18-20(33-16)13-32-19-11-24-22(26-21(18)19)25-15-3-2-4-17(9-15)34(23,30)31/h2-4,9-11H,5-8,12-13H2,1H3,(H2,23,30,31)(H,24,25,26)
InChIKeySIZCRYVKZMQYSL-UHFFFAOYSA-N
MW500.61 g/mol
LogP2.15
Rot. Bonds5

About 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide

3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide (PubChem CID 11785326) has the molecular formula C22H24N6O4S2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide
PubChem CID11785326
Molecular FormulaC22H24N6O4S2
Molecular Weight500.61 g/mol
Exact Mass500.13
IUPAC Name3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(Cc2cc3c(s2)COc2cnc(Nc4cccc(S(N)(=O)=O)c4)nc2-3)CC1
InChIInChI=1S/C22H24N6O4S2/c1-14(29)28-7-5-27(6-8-28)12-16-10-18-20(33-16)13-32-19-11-24-22(26-21(18)19)25-15-3-2-4-17(9-15)34(23,30)31/h2-4,9-11H,5-8,12-13H2,1H3,(H2,23,30,31)(H,24,25,26)
InChIKeySIZCRYVKZMQYSL-UHFFFAOYSA-N
XLogP2.15
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide (CID 11785326) is 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide is CC(=O)N1CCN(Cc2cc3c(s2)COc2cnc(Nc4cccc(S(N)(=O)=O)c4)nc2-3)CC1.
What is the InChIKey of 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide?
The InChIKey is SIZCRYVKZMQYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S2/c1-14(29)28-7-5-27(6-8-28)12-16-10-18-20(33-16)13-32-19-11-24-22(26-21(18)19)25-15-3-2-4-17(9-15)34(23,30)31/h2-4,9-11H,5-8,12-13H2,1H3,(H2,23,30,31)(H,24,25,26).
What are the key properties of 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide?
3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide has a molecular weight of 500.61 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide is sourced from PubChem (CID 11785326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).