2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzenesulfonyl chloride

C25H29ClN2O4S — CID 59818040

IUPAC2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzenesulfonyl chloride
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C25H29ClN2O4S/c1-3-16(4-2)23-24(29)27-22(20-13-17-9-5-6-10-18(17)14-20)25(30)28(23)15-19-11-7-8-12-21(19)33(26,31)32/h5-12,16,20,22-23H,3-4,13-15H2,1-2H3,(H,27,29)/t22-,23-/m1/s1
InChIKeyXJNZVZPBPBJAAF-DHIUTWEWSA-N
MW489.04 g/mol
LogP3.66
Rot. Bonds7

About 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzenesulfonyl chloride

2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzenesulfonyl chloride (PubChem CID 59818040) has the molecular formula C25H29ClN2O4S and a molecular weight of 489.04 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]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzenesulfonyl chloride
PubChem CID59818040
Molecular FormulaC25H29ClN2O4S
Molecular Weight489.04 g/mol
Exact Mass488.15
IUPAC Name2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzenesulfonyl chloride
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C25H29ClN2O4S/c1-3-16(4-2)23-24(29)27-22(20-13-17-9-5-6-10-18(17)14-20)25(30)28(23)15-19-11-7-8-12-21(19)33(26,31)32/h5-12,16,20,22-23H,3-4,13-15H2,1-2H3,(H,27,29)/t22-,23-/m1/s1
InChIKeyXJNZVZPBPBJAAF-DHIUTWEWSA-N
XLogP3.66
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-piperidin-4-ylsulfonylphenyl)methyl]piperazine-2,5-dione
CID 69370104
3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[(2-sulfanylphenyl)methyl]piperazine-2,5-dione
CID 69370992
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
CID 152929800
(3R,6R)-1-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 11619735
N-[2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]phenyl]methanesulfonamide
CID 11634439
1-[(2-tert-butylsulfanylphenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 69372846
(3R,6R)-1-[(2,6-dichlorophenyl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-ylpiperazine-2,5-dione
CID 11590682
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[[2-[1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenyl]methyl]-6-pentan-3-ylpiperazine-2,5-dione
CID 11519970
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
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-5-methylsulfonylbenzaldehyde
CID 86623577
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 59817928
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperazine-2,5-dione
CID 11712585

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]benzenesulfonyl chloride?
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]benzenesulfonyl chloride (CID 59818040) is 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzenesulfonyl chloride.
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]benzenesulfonyl chloride?
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]benzenesulfonyl chloride is CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1S(=O)(=O)Cl.
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]benzenesulfonyl chloride?
The InChIKey is XJNZVZPBPBJAAF-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H29ClN2O4S/c1-3-16(4-2)23-24(29)27-22(20-13-17-9-5-6-10-18(17)14-20)25(30)28(23)15-19-11-7-8-12-21(19)33(26,31)32/h5-12,16,20,22-23H,3-4,13-15H2,1-2H3,(H,27,29)/t22-,23-/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]benzenesulfonyl chloride?
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzenesulfonyl chloride has a molecular weight of 489.04 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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]benzenesulfonyl chloride is sourced from PubChem (CID 59818040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).