4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide

C20H22ClN3O5S2 — CID 45369986

IUPAC4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2CC(=O)N(c3cccc(Cl)c3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C20H22ClN3O5S2/c21-15-2-1-3-16(10-15)24-19-13-30(26,27)12-18(19)23(11-20(24)25)9-8-14-4-6-17(7-5-14)31(22,28)29/h1-7,10,18-19H,8-9,11-13H2,(H2,22,28,29)
InChIKeyILWMXEKMULMRFU-UHFFFAOYSA-N
MW484.00 g/mol
LogP1.04
Rot. Bonds5

About 4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide

4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide (PubChem CID 45369986) has the molecular formula C20H22ClN3O5S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide
PubChem CID45369986
Molecular FormulaC20H22ClN3O5S2
Molecular Weight484.00 g/mol
Exact Mass483.07
IUPAC Name4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2CC(=O)N(c3cccc(Cl)c3)C3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C20H22ClN3O5S2/c21-15-2-1-3-16(10-15)24-19-13-30(26,27)12-18(19)23(11-20(24)25)9-8-14-4-6-17(7-5-14)31(22,28)29/h1-7,10,18-19H,8-9,11-13H2,(H2,22,28,29)
InChIKeyILWMXEKMULMRFU-UHFFFAOYSA-N
XLogP1.04
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide (CID 45369986) is 4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCN2CC(=O)N(c3cccc(Cl)c3)C3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide?
The InChIKey is ILWMXEKMULMRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S2/c21-15-2-1-3-16(10-15)24-19-13-30(26,27)12-18(19)23(11-20(24)25)9-8-14-4-6-17(7-5-14)31(22,28)29/h1-7,10,18-19H,8-9,11-13H2,(H2,22,28,29).
What are the key properties of 4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide?
4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 484.00 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-chlorophenyl)-3,6,6-trioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 45369986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).