1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone

C27H35N3O4S — CID 26009196

About 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone (PubChem CID 26009196) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
• PubChem CID: 26009196
• Molecular Formula: C27H35N3O4S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.23
• IUPAC Name: 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
• SMILES: O=C(CN1CCC([C@H](O)c2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
• InChI: InChI=1S/C27H35N3O4S/c31-26(20-28-13-11-23(12-14-28)27(32)22-5-2-1-3-6-22)29-15-17-30(18-16-29)35(33,34)25-10-9-21-7-4-8-24(21)19-25/h1-3,5-6,9-10,19,23,27,32H,4,7-8,11-18,20H2/t27-/m1/s1
• InChIKey: WHPDFDRRTBTPDD-HHHXNRCGSA-N
• XLogP: 2.45
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone (CID 26009196) is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone is O=C(CN1CCC([C@H](O)c2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.

What is the InChIKey of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?

The InChIKey is WHPDFDRRTBTPDD-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H35N3O4S/c31-26(20-28-13-11-23(12-14-28)27(32)22-5-2-1-3-6-22)29-15-17-30(18-16-29)35(33,34)25-10-9-21-7-4-8-24(21)19-25/h1-3,5-6,9-10,19,23,27,32H,4,7-8,11-18,20H2/t27-/m1/s1.

What are the key properties of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone?

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 497.66 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 26009196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).