3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide

C22H22N6O4S3 — CID 11504690

IUPAC3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)c2cc3c(s2)CSc2cnc(Nc4cccc(S(N)(=O)=O)c4)nc2-3)CC1
InChIInChI=1S/C22H22N6O4S3/c1-13(29)27-5-7-28(8-6-27)21(30)17-10-16-19(34-17)12-33-18-11-24-22(26-20(16)18)25-14-3-2-4-15(9-14)35(23,31)32/h2-4,9-11H,5-8,12H2,1H3,(H2,23,31,32)(H,24,25,26)
InChIKeyHPFIWJYPUBFGNS-UHFFFAOYSA-N
MW530.66 g/mol
LogP2.51
Rot. Bonds4

About 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide

3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide (PubChem CID 11504690) has the molecular formula C22H22N6O4S3 and a molecular weight of 530.66 g/mol. Its IUPAC name is 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-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-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide
PubChem CID11504690
Molecular FormulaC22H22N6O4S3
Molecular Weight530.66 g/mol
Exact Mass530.09
IUPAC Name3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)c2cc3c(s2)CSc2cnc(Nc4cccc(S(N)(=O)=O)c4)nc2-3)CC1
InChIInChI=1S/C22H22N6O4S3/c1-13(29)27-5-7-28(8-6-27)21(30)17-10-16-19(34-17)12-33-18-11-24-22(26-20(16)18)25-14-3-2-4-15(9-14)35(23,31)32/h2-4,9-11H,5-8,12H2,1H3,(H2,23,31,32)(H,24,25,26)
InChIKeyHPFIWJYPUBFGNS-UHFFFAOYSA-N
XLogP2.51
TPSA138.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-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-acetylpiperazine-1-carbonyl)-5,8-dithia-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-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide (CID 11504690) is 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-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-acetylpiperazine-1-carbonyl)-5,8-dithia-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-acetylpiperazine-1-carbonyl)-5,8-dithia-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(C(=O)c2cc3c(s2)CSc2cnc(Nc4cccc(S(N)(=O)=O)c4)nc2-3)CC1.
What is the InChIKey of 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide?
The InChIKey is HPFIWJYPUBFGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S3/c1-13(29)27-5-7-28(8-6-27)21(30)17-10-16-19(34-17)12-33-18-11-24-22(26-20(16)18)25-14-3-2-4-15(9-14)35(23,31)32/h2-4,9-11H,5-8,12H2,1H3,(H2,23,31,32)(H,24,25,26).
What are the key properties of 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide?
3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-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 530.66 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-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 11504690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).