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

C22H26ClN3O6S2 — CID 66893529

IUPACN-[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
SMILESCOc1ccc(C)cc1S(=O)(=O)Nc1cc(N2CCNC3CS(=O)(=O)CC32)c2occc2c1.Cl
InChIInChI=1S/C22H25N3O6S2.ClH/c1-14-3-4-20(30-2)21(9-14)33(28,29)24-16-10-15-5-8-31-22(15)18(11-16)25-7-6-23-17-12-32(26,27)13-19(17)25;/h3-5,8-11,17,19,23-24H,6-7,12-13H2,1-2H3;1H
InChIKeyIYMDELASBOXCEY-UHFFFAOYSA-N
MW528.05 g/mol
LogP2.55
Rot. Bonds5

About 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

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 (PubChem CID 66893529) has the molecular formula C22H26ClN3O6S2 and a molecular weight of 528.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID66893529
Molecular FormulaC22H26ClN3O6S2
Molecular Weight528.05 g/mol
Exact Mass527.10
IUPAC NameN-[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
SMILESCOc1ccc(C)cc1S(=O)(=O)Nc1cc(N2CCNC3CS(=O)(=O)CC32)c2occc2c1.Cl
InChIInChI=1S/C22H25N3O6S2.ClH/c1-14-3-4-20(30-2)21(9-14)33(28,29)24-16-10-15-5-8-31-22(15)18(11-16)25-7-6-23-17-12-32(26,27)13-19(17)25;/h3-5,8-11,17,19,23-24H,6-7,12-13H2,1-2H3;1H
InChIKeyIYMDELASBOXCEY-UHFFFAOYSA-N
XLogP2.55
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.05
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide
CID 66893588
2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride
CID 131728389
N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
CID 66893978
N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
CID 66893612
4-(4-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 117005448
2-methoxy-5-methyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 110643633
5-fluoro-2-methyl-N-(7-piperazin-1-yl-1-benzofuran-5-yl)benzenesulfonamide;hydrochloride
CID 141059689
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide
CID 7482685
2-methoxy-5-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 967885
2-methoxy-5-methyl-N-pyridin-4-ylbenzenesulfonamide
CID 1125112
1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane
CID 66893572
N-[4-chloro-3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]-2-methoxy-5-methylbenzenesulfonamide
CID 130338781

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C)cc1S(=O)(=O)Nc1cc(N2CCNC3CS(=O)(=O)CC32)c2occc2c1.Cl.
What is the InChIKey of 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?
The InChIKey is IYMDELASBOXCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S2.ClH/c1-14-3-4-20(30-2)21(9-14)33(28,29)24-16-10-15-5-8-31-22(15)18(11-16)25-7-6-23-17-12-32(26,27)13-19(17)25;/h3-5,8-11,17,19,23-24H,6-7,12-13H2,1-2H3;1H.
What are the key properties of 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?
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 has a molecular weight of 528.05 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66893529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).