3-[[4-(piperazin-1-ylmethyl)-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

C20H22N6O3S2 — CID 59262658

IUPAC3-[[4-(piperazin-1-ylmethyl)-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(CN4CCNCC4)sc2CO3)c1
InChIInChI=1S/C20H22N6O3S2/c21-31(27,28)15-3-1-2-13(8-15)24-20-23-10-17-19(25-20)16-9-14(30-18(16)12-29-17)11-26-6-4-22-5-7-26/h1-3,8-10,22H,4-7,11-12H2,(H2,21,27,28)(H,23,24,25)
InChIKeyPJVXNJPYXIMTSR-UHFFFAOYSA-N
MW458.57 g/mol
LogP1.89
Rot. Bonds5

About 3-[[4-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-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 59262658) has the molecular formula C20H22N6O3S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-[[4-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-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 CID59262658
Molecular FormulaC20H22N6O3S2
Molecular Weight458.57 g/mol
Exact Mass458.12
IUPAC Name3-[[4-(piperazin-1-ylmethyl)-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(CN4CCNCC4)sc2CO3)c1
InChIInChI=1S/C20H22N6O3S2/c21-31(27,28)15-3-1-2-13(8-15)24-20-23-10-17-19(25-20)16-9-14(30-18(16)12-29-17)11-26-6-4-22-5-7-26/h1-3,8-10,22H,4-7,11-12H2,(H2,21,27,28)(H,23,24,25)
InChIKeyPJVXNJPYXIMTSR-UHFFFAOYSA-N
XLogP1.89
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[4-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-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 59262658) is 3-[[4-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-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(CN4CCNCC4)sc2CO3)c1.
What is the InChIKey of 3-[[4-(piperazin-1-ylmethyl)-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 PJVXNJPYXIMTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S2/c21-31(27,28)15-3-1-2-13(8-15)24-20-23-10-17-19(25-20)16-9-14(30-18(16)12-29-17)11-26-6-4-22-5-7-26/h1-3,8-10,22H,4-7,11-12H2,(H2,21,27,28)(H,23,24,25).
What are the key properties of 3-[[4-(piperazin-1-ylmethyl)-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-(piperazin-1-ylmethyl)-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 458.57 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(piperazin-1-ylmethyl)-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 59262658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).