3-[[4-(piperazine-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

C20H20N6O3S3 — CID 59262776

IUPAC3-[[4-(piperazine-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
SMILESNS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CS3)c1
InChIInChI=1S/C20H20N6O3S3/c21-32(28,29)13-3-1-2-12(8-13)24-20-23-10-16-18(25-20)14-9-15(31-17(14)11-30-16)19(27)26-6-4-22-5-7-26/h1-3,8-10,22H,4-7,11H2,(H2,21,28,29)(H,23,24,25)
InChIKeyMHCHJYSRLGJDAM-UHFFFAOYSA-N
MW488.62 g/mol
LogP2.25
Rot. Bonds4

About 3-[[4-(piperazine-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-(piperazine-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 59262776) has the molecular formula C20H20N6O3S3 and a molecular weight of 488.62 g/mol. Its IUPAC name is 3-[[4-(piperazine-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-(piperazine-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 CID59262776
Molecular FormulaC20H20N6O3S3
Molecular Weight488.62 g/mol
Exact Mass488.08
IUPAC Name3-[[4-(piperazine-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
SMILESNS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CS3)c1
InChIInChI=1S/C20H20N6O3S3/c21-32(28,29)13-3-1-2-12(8-13)24-20-23-10-16-18(25-20)14-9-15(31-17(14)11-30-16)19(27)26-6-4-22-5-7-26/h1-3,8-10,22H,4-7,11H2,(H2,21,28,29)(H,23,24,25)
InChIKeyMHCHJYSRLGJDAM-UHFFFAOYSA-N
XLogP2.25
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[4-(piperazine-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-(piperazine-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-(piperazine-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 59262776) is 3-[[4-(piperazine-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-(piperazine-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-(piperazine-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 NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CS3)c1.
What is the InChIKey of 3-[[4-(piperazine-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 MHCHJYSRLGJDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S3/c21-32(28,29)13-3-1-2-12(8-13)24-20-23-10-16-18(25-20)14-9-15(31-17(14)11-30-16)19(27)26-6-4-22-5-7-26/h1-3,8-10,22H,4-7,11H2,(H2,21,28,29)(H,23,24,25).
What are the key properties of 3-[[4-(piperazine-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-(piperazine-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 488.62 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(piperazine-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 59262776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).