2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide

C31H42N4O5S — CID 11678701

IUPAC2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S(=O)(=O)NCCN1CCOCC1
InChIInChI=1S/C31H42N4O5S/c1-3-22(4-2)29-30(36)33-28(26-19-23-9-5-6-10-24(23)20-26)31(37)35(29)21-25-11-7-8-12-27(25)41(38,39)32-13-14-34-15-17-40-18-16-34/h5-12,22,26,28-29,32H,3-4,13-21H2,1-2H3,(H,33,36)/t28-,29-/m1/s1
InChIKeyAEUBZSARKGMOAP-FQLXRVMXSA-N
MW582.77 g/mol
LogP2.34
Rot. Bonds11

About 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide

2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide (PubChem CID 11678701) has the molecular formula C31H42N4O5S and a molecular weight of 582.77 g/mol. Its IUPAC name is 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
PubChem CID11678701
Molecular FormulaC31H42N4O5S
Molecular Weight582.77 g/mol
Exact Mass582.29
IUPAC Name2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S(=O)(=O)NCCN1CCOCC1
InChIInChI=1S/C31H42N4O5S/c1-3-22(4-2)29-30(36)33-28(26-19-23-9-5-6-10-24(23)20-26)31(37)35(29)21-25-11-7-8-12-27(25)41(38,39)32-13-14-34-15-17-40-18-16-34/h5-12,22,26,28-29,32H,3-4,13-21H2,1-2H3,(H,33,36)/t28-,29-/m1/s1
InChIKeyAEUBZSARKGMOAP-FQLXRVMXSA-N
XLogP2.34
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.77
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
The IUPAC name of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide (CID 11678701) is 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide is CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S(=O)(=O)NCCN1CCOCC1.
What is the InChIKey of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
The InChIKey is AEUBZSARKGMOAP-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H42N4O5S/c1-3-22(4-2)29-30(36)33-28(26-19-23-9-5-6-10-24(23)20-26)31(37)35(29)21-25-11-7-8-12-27(25)41(38,39)32-13-14-34-15-17-40-18-16-34/h5-12,22,26,28-29,32H,3-4,13-21H2,1-2H3,(H,33,36)/t28-,29-/m1/s1.
What are the key properties of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide has a molecular weight of 582.77 g/mol, XLogP of 2.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 11678701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).