[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone

C26H33N3O3S — CID 37333249

IUPAC[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C26H33N3O3S/c1-27-16-17-29(25(19-27)21-6-3-2-4-7-21)26(30)22-12-14-28(15-13-22)33(31,32)24-11-10-20-8-5-9-23(20)18-24/h2-4,6-7,10-11,18,22,25H,5,8-9,12-17,19H2,1H3/t25-/m1/s1
InChIKeyKQLIAUIOHFERPV-RUZDIDTESA-N
MW467.64 g/mol
LogP3.09
Rot. Bonds4

About [1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone

[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone (PubChem CID 37333249) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is [1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
PubChem CID37333249
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C26H33N3O3S/c1-27-16-17-29(25(19-27)21-6-3-2-4-7-21)26(30)22-12-14-28(15-13-22)33(31,32)24-11-10-20-8-5-9-23(20)18-24/h2-4,6-7,10-11,18,22,25H,5,8-9,12-17,19H2,1H3/t25-/m1/s1
InChIKeyKQLIAUIOHFERPV-RUZDIDTESA-N
XLogP3.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-ethylsulfonylpiperidin-4-yl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 51266743
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 17407991
azepan-1-yl-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]methanone
CID 30855869
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
[(3R)-3-aminopyrrolidin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone;hydrochloride
CID 119411394
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylsulfonylpiperidine-4-carboxamide
CID 146154894
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 25493290
cyclobutyl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 8641227
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-hydroxypiperidine-4-carboxamide
CID 25358979
(4-methyl-2-phenylpiperazin-1-yl)-(oxan-4-yl)methanone
CID 51251992
(4-hydroxypiperidin-1-yl)-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone
CID 134014817
N-benzyl-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-propylpiperidine-4-carboxamide
CID 43020408

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?
The IUPAC name of [1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone (CID 37333249) is [1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone is CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of [1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?
The InChIKey is KQLIAUIOHFERPV-RUZDIDTESA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-27-16-17-29(25(19-27)21-6-3-2-4-7-21)26(30)22-12-14-28(15-13-22)33(31,32)24-11-10-20-8-5-9-23(20)18-24/h2-4,6-7,10-11,18,22,25H,5,8-9,12-17,19H2,1H3/t25-/m1/s1.
What are the key properties of [1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone has a molecular weight of 467.64 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone is sourced from PubChem (CID 37333249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).