N-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide

C20H23N3O5S2 — CID 66891242

IUPACN-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(N2CCNC3CS(O)(O)CC32)c2occc2c1)c1ccccc1
InChIInChI=1S/C20H23N3O5S2/c24-29(25)12-17-19(13-29)23(8-7-21-17)18-11-15(10-14-6-9-28-20(14)18)22-30(26,27)16-4-2-1-3-5-16/h1-6,9-11,17,19,21-22,24-25H,7-8,12-13H2
InChIKeyQJCKYPBDVWIWBZ-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.14
Rot. Bonds4

About N-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide

N-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide (PubChem CID 66891242) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide
PubChem CID66891242
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC NameN-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(N2CCNC3CS(O)(O)CC32)c2occc2c1)c1ccccc1
InChIInChI=1S/C20H23N3O5S2/c24-29(25)12-17-19(13-29)23(8-7-21-17)18-11-15(10-14-6-9-28-20(14)18)22-30(26,27)16-4-2-1-3-5-16/h1-6,9-11,17,19,21-22,24-25H,7-8,12-13H2
InChIKeyQJCKYPBDVWIWBZ-UHFFFAOYSA-N
XLogP3.14
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide with MolForge

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Related Compounds

N-[7-(6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
CID 66893529
4-bromo-N-(7-piperazin-1-yl-1-benzofuran-5-yl)benzenesulfonamide;hydrochloride
CID 141059713
N-(7-pyridin-3-yl-1-benzofuran-5-yl)benzenesulfonamide
CID 66892802
1-phenyl-3-(7-piperazin-1-yl-1-benzofuran-5-yl)urea
CID 66893590
N-(2-methylphenyl)-7-(piperidin-4-ylmethyl)-1-benzofuran-5-sulfonamide
CID 66893953
N-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride
CID 66892948
N-[4-(2,3-dimethylpiperazine-1-carbonyl)phenyl]benzenesulfonamide;hydrochloride
CID 120571735
N-[7-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1-benzofuran-5-yl]-2-methylbenzenesulfonamide
CID 66893048
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
(2,3-dimethoxyphenyl) 7-[(3R)-3-methylpiperazin-1-yl]-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid
CID 87917865
N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 46771316
N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 16801179

Frequently Asked Questions

What is the IUPAC name of N-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide?
The IUPAC name of N-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide (CID 66891242) is N-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide?
The canonical SMILES for N-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide is O=S(=O)(Nc1cc(N2CCNC3CS(O)(O)CC32)c2occc2c1)c1ccccc1.
What is the InChIKey of N-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide?
The InChIKey is QJCKYPBDVWIWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c24-29(25)12-17-19(13-29)23(8-7-21-17)18-11-15(10-14-6-9-28-20(14)18)22-30(26,27)16-4-2-1-3-5-16/h1-6,9-11,17,19,21-22,24-25H,7-8,12-13H2.
What are the key properties of N-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide?
N-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide has a molecular weight of 449.55 g/mol, XLogP of 3.14, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(6,6-dihydroxy-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl)-1-benzofuran-5-yl]benzenesulfonamide is sourced from PubChem (CID 66891242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).