3-[[4-(piperazine-1-carbonyl)-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

C20H20N6O4S2 — CID 59262671

IUPAC3-[[4-(piperazine-1-carbonyl)-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
SMILESNS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CO3)c1
InChIInChI=1S/C20H20N6O4S2/c21-32(28,29)13-3-1-2-12(8-13)24-20-23-10-15-18(25-20)14-9-16(31-17(14)11-30-15)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)
InChIKeyOMALXZPSVDYZPT-UHFFFAOYSA-N
MW472.55 g/mol
LogP1.53
Rot. Bonds4

About 3-[[4-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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 59262671) has the molecular formula C20H20N6O4S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[[4-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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 CID59262671
Molecular FormulaC20H20N6O4S2
Molecular Weight472.55 g/mol
Exact Mass472.10
IUPAC Name3-[[4-(piperazine-1-carbonyl)-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
SMILESNS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CO3)c1
InChIInChI=1S/C20H20N6O4S2/c21-32(28,29)13-3-1-2-12(8-13)24-20-23-10-15-18(25-20)14-9-16(31-17(14)11-30-15)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)
InChIKeyOMALXZPSVDYZPT-UHFFFAOYSA-N
XLogP1.53
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[4-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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 59262671) is 3-[[4-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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 NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CO3)c1.
What is the InChIKey of 3-[[4-(piperazine-1-carbonyl)-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 OMALXZPSVDYZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S2/c21-32(28,29)13-3-1-2-12(8-13)24-20-23-10-15-18(25-20)14-9-16(31-17(14)11-30-15)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)-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-(piperazine-1-carbonyl)-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 472.55 g/mol, XLogP of 1.53, 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)-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 59262671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).